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  • 101.
    Huelsen, Michael
    et al.
    University of Cologne.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Dolg, Michael
    University of Cologne.
    Theoretical investigation of thermally and photochemically induced haptotropic rearrangements of chromium ligands on naphthalene systems2011In: Journal of Organometallic Chemistry, ISSN 0022-328X, E-ISSN 1872-8561, Vol. 696, no 24, p. 3861-3866Article in journal (Refereed)
    Abstract [en]

    The description of chemical reactions by means of quantum mechanical methods is an important task and gets even more challenging if excited states have to be considered. This work focuses on the haptotropic rearrangements of chromium atoms bearing three coligands which migrate on a naphthalene-like system. The reactions are either thermally or photochemically controllable and thus the systems are candidates for molecular switches. We propose a detailed reaction scheme for the investigated system. Furthermore, we provide a detailed analysis of the important steps of the reaction cycle. In comparison to previous publications, the scope of this work also involves the quantum mechanical treatment of excited states in order to describe occurring photon absorption processes in a proper way. Linear response time-dependent density functional theory calculations were carried out to describe the molecules responses to the external electromagnetic perturbations. (C) 2011 Elsevier B.V. All rights reserved.

  • 102.
    Hultell (Andersson), Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Electron-lattice dynamics in π-conjugated systems2008Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    The work presented in this thesis concerns the dynamics in π-conjugated hydrocarbon systems. Due to the molecular bonding structure of these systems there exists a coupling between the electronic system and the phonons of the lattice. If this interaction, which is referred to as the electron-phonon (e-ph) coupling, is sufficiently strong it may cause externally introduced charge carriers to self-localize in a polarization cloud of lattice distortions. These quasi-particles are, if singly charged, termed polarons, the localization length of which, aside from the e-ph coupling strength, also depend upon the structural and energetic disorder of the system. In disordered systems localization is strong and transport is facilitated by nonadiabatic hopping of charge carriers from one localized state to the next, whereas in well-ordered systems, where extended states are formed, adiabatic transport models apply.Despite great academic efforts a unified model for charge transport in π-conjugated systems is still lacking and further investigations are necessary to uncover the basic physics at hand in these systems. The call for such efforts has been the main guidelines for the work presented in this thesis and are related to the topics of papers I-IV. In order to capture the coupled electron-lattice dynamics, we use a methodological approach where we obtain the time-dependence of the electronic degrees of freedom from the solutions to the time-dependent Schrödinger equation and determine the ionic motion in the evolving charge density distribution by simultaneously solving the lattice equation of motion within the potential field of the ions. The Hamiltonian used to describe the system is derived from an extension of the famous Su-Schrieffer-Heeger (SSH) model extended to three-dimensional systems.In papers I-III we explore the impact of phenylene ring torsion on delocalization and transport properties in poly(para-phenylene vinylene) (PPV). The physics that we are particularly interested in relates to the reduced electron transfer integral strength across the interconnection between the phenylene rings and the vinylene groups upon ring torsion. Keeping this in mind, we demonstrate in paper I the impact of static ring torsion on intrachain mobility and provide a detailed analysis of the influence of the potential barriers (due to consecutive ring torsion) on the nature of charge carrier propagation. In paper II we extend our initial approach to include also the dynamics of ring torsion. We show that without any externally applied electric field, this type of dynamics is the dominant property controlling intrachain propagation, but that when an external electric field is applied, charge carriers may traverse the potential barriers through a process that involves nonadiabatic effects and a temporary delocalization of the polaron state. Finally, in paper III we study the impact of the lattice dynamics on the electron localization properties in PPV and show that the phenylene ring torsion modes couples strongly to the electronic wave function which gives rise to electron localization at room temperature.In papers IV and V we focus on the dynamics of molecular crystals using a stack of pentacene molecules in the single crystal configuration as a model system, but study, in paper IV, the transport as a function of the intermolecular interaction strength, J. We observe a smooth transition from a nonadiabatic to an adiabatic polaron drift process over the regime 20<J<120 meV. For intermolecular interaction strengths above J≈120 meV the polaron is no longer stable and transport becomes band-like. In paper V, finally, we study the internal conversion processes in these systems, which is the dominant relaxation channel from higher lying states. This process involves the transfer of energy from the electronic system to the lattice. Our results show that this process is strongly nonadiabatic and that the relaxation time associated with large energy excitations is limited by transitions made between states of different bands.

  • 103.
    Hultell (Andersson), Magnus
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Stafström , Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Impact of ring torsion dynamics on intrachain charge transport in conjugated polymers2009In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 1, p. 014302-Article in journal (Refereed)
    Abstract [en]

    Based on an approach including both the time-dependent Schrodinger equation and an effective Newtons equation for the ionic motion, we study the impact of ring torsion dynamics on the intrachain charge transport process in conjugated polymers. As model systems we have used single chains of poly(para-phenylene-vinylene). Without any external electric field, the dynamics of the phenyl ring torsion is the dominant property controlling intrachain charge propagation. The charge is coupled to both ring torsions and bond lengths distortions, which results in a significantly more localized polaron state than in a planar chain. In the presence of an electric field, the charge can breach the barriers caused by ring torsions, a process that involves nonadiabatic effects and a temporary delocalization of the polaron state.

  • 104.
    Hultell (Andersson), Magnus
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Impact of ring torsion on the intrachain mobility in conjugated polymers2007In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 10, p. 104304-Article in journal (Refereed)
    Abstract [en]

    Wehave developed a fully three-dimensional model based on the solutionof the time-dependent Schrödinger equation for studies of polaron mobilityin twisted polymer chains. Variations in ring torsion angles alonga conjugated polymer chain are shown to have a strongeffect on the intrachain charge carrier mobility. An increase inring torsion between two neighboring monomers can cause electron localizationand then result in a transition of the type oftransport from adiabatic polaron drift to nonadiabatic polaron hopping. Inparticular, we show the sensitivity for such a transition inthe case of random variations in the ring torsion anglesalong a poly(phenylene vinylene) chain. The effective energy barrier associatedwith the change in torsion angle also depends on theapplied electric-field strength, and by increasing the field strength atransition back to adiabatic transport can be obtained.

  • 105.
    Hultell (Andersson), Magnus
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Nonradiative relaxation processes in molecular crystals2008In: Journal of Luminescence, ISSN 0022-2313, E-ISSN 1872-7883, Vol. 128, no 12, p. 2019-2026Article in journal (Refereed)
    Abstract [en]

    Internal conversion is the dominant relaxation channel from higher lying excited states in molecular crystals and involves the transfer of energy from the electronic system to the lattice. In this work, we present results from simulations of the nonradiative relaxation process with an emphasis on both intra- and interband transitions. We find the internal conversion process to be strongly nonadiabatic and the associated relaxation time in the case of large energy excitations to be limited by the transitions made between states of different bands.

  • 106.
    Hultell (Andersson), Magnus
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Polaron dynamics in highly ordered molecular crystals2006In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 428, no 4-6, p. 446-450Article in journal (Refereed)
    Abstract [en]

    From a numerical solution of the time-dependent Schrödinger equation and the lattice equation of motion we obtain a microscopic picture of polaron transport in highly ordered molecular crystals in the presence of an external electric field. We have chosen the pentacene single crystal as a model system, but study the transport as a function of the intermolecular interaction strength, J. We observe a smooth transition from a nonadiabatic to an adiabatic polaronic drift process over the regime 20 < J < 120 meV. For intermolecular interaction strengths above 120 meV the polaron is no longer stable and the transport becomes band like.

  • 107.
    Hultman, Lars
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Czigany, Z
    Linkoping Univ, Dept Phys, S-58183 Linkoping, Sweden Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA Meijo Univ, Dept Phys, Japan Sci & Technol Corp, Nagoya, Aichi 4688502, Japan Univ Paris 11, Phys Solides Lab, F-91405 Orsay, France Univ Paris 11, Aime Cotton Lab, F-91405 Orsay, France.
    Neidhardt, Jörg
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Hellgren, N
    Linkoping Univ, Dept Phys, S-58183 Linkoping, Sweden Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA Meijo Univ, Dept Phys, Japan Sci & Technol Corp, Nagoya, Aichi 4688502, Japan Univ Paris 11, Phys Solides Lab, F-91405 Orsay, France Univ Paris 11, Aime Cotton Lab, F-91405 Orsay, France.
    Brunell, IF
    Linkoping Univ, Dept Phys, S-58183 Linkoping, Sweden Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA Meijo Univ, Dept Phys, Japan Sci & Technol Corp, Nagoya, Aichi 4688502, Japan Univ Paris 11, Phys Solides Lab, F-91405 Orsay, France Univ Paris 11, Aime Cotton Lab, F-91405 Orsay, France.
    Suenaga, K
    Linkoping Univ, Dept Phys, S-58183 Linkoping, Sweden Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA Meijo Univ, Dept Phys, Japan Sci & Technol Corp, Nagoya, Aichi 4688502, Japan Univ Paris 11, Phys Solides Lab, F-91405 Orsay, France Univ Paris 11, Aime Cotton Lab, F-91405 Orsay, France.
    Colliex, C
    Linkoping Univ, Dept Phys, S-58183 Linkoping, Sweden Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA Meijo Univ, Dept Phys, Japan Sci & Technol Corp, Nagoya, Aichi 4688502, Japan Univ Paris 11, Phys Solides Lab, F-91405 Orsay, France Univ Paris 11, Aime Cotton Lab, F-91405 Orsay, France.
    Cross-linked nano-onions of carbon nitride in the solid phase: Existence of a novel C48N12 aza-fullerene2001In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 87, no 22, p. art. no.-225503Article in journal (Refereed)
    Abstract [en]

    We report a new fullerenelike material consisting of cross-linked nano-onions of C and N. Growth of the onion shells takes place atom by atom on a substrate surface and yields thin solid films during magnetron sputter deposition. Electron microscopy and energy loss spectroscopy show that the core shell contains up to 20 at. % N corresponding to C48N12 aza-fullerene composition. Nanoindentation of this nanostructured material gives high resilience with hardness 7 GPa, Young's modulus 37 GPa, and complete elastic recovery after loading with 0.5 mN to a depth of 75 nm. Total energy calculations show the stability Of C60-2nN2n aza-fullerenes and suggest the existence of a novel C48N12 molecule.

  • 108.
    Hådén, Jonas
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Theoretical study of orientations of biofunctionalized thiolates on Au(111) surface2012Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    A theoretical analysis of the orientation of biofunctionalized thiolate has been made by changing the surface configuration. The results show that it is possible to match the experimental data by changing the molecular density and also that it is possible to match the experimental data using only hollow sites in the gold surface as placements for the molecules. Some configurations that match available data using only hollow sites positions have been suggested. Moving away from the (sqrt(3) x sqrt(3)) R30° configuration result in a large energy gain for Bor Capped.

  • 109.
    Höglund, Carina
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Birch, Jens
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Beckers, Manfred
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Czigany, Zsolt
    Research Institute for Technical Physics and Materials Science, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest, Hungary .
    Mücklich, Arndt
    Institute of Ion Beam Physics and Materials Research, Forschungszentrum Dresden-Rossendorf.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Sc3AlN: A New Perovskite2008In: European Journal of Inorganic Chemistry, ISSN 1434-1948, E-ISSN 1099-1948, Vol. 2008, no 8, p. 1193-1195Article in journal (Refereed)
    Abstract [en]

    Sc3AlN with perovskite structure has been synthesized as the first ternary phase in the Sc–Al–N system. Magnetron sputter epitaxy at 650 °C was used to grow single-crystal, stoichiometric Sc3AlN(111) thin films onto MgO(111) substrates with ScN(111) seed layers as shown by elastic recoil detection analysis, X-ray diffraction, and transmission electron microscopy. The Sc3AlN phase has a lattice parameter of 4.40 Å, which is in good agreement with the theoretically predicted 4.42 Å. Comparisons of total formation energies show that Sc3AlN is thermodynamically stable with respect to all known binary compounds. Sc3AlN(111) films of 1.75 μm thickness exhibit a nanoindentation hardness of 14.2 GPa, an elastic modulus of 249 GPa, and a roomtemperature electrical resistivity of 41.2 μΩ cm.

  • 110.
    Iavicoli, Patrizia
    et al.
    CSIC.
    Xu, Hong
    Katholieke University Leuven.
    Feldborg, Lise N.
    CSIC.
    Linares, Mathieu
    University of Mons.
    Paradinas, Markos
    CSIC.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Ocal, Carmen
    CSIC.
    Len Nieto-Ortega, Be
    University Malaga.
    Casado, Juan
    University Malaga.
    Lopez Navarrete, Juan T.
    University Malaga.
    Lazzaroni, Roberto
    University of Mons.
    De Feyter, Steven
    Katholieke University Leuven.
    Amabilino, David B.
    CSIC.
    Tuning the Supramolecular Chirality of One- and Two-Dimensional Aggregates with the Number of Stereogenic Centers in the Component Porphyrins2010In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 132, no 27, p. 9350-9362Article in journal (Refereed)
    Abstract [en]

    A synthetic strategy was developed for the preparation of porphyrins containing between one and four stereogenic centers, such that their molecular weights vary only as a result of methyl groups which give the chiral forms. The low-dimensional nanoscale aggregates of these compounds reveal the profound effects of this varying molecular chirality on their supramolecular structure and optical activity. The number of stereogenic centers influences significantly the self-assembly and chiral structure of the aggregates of porphyrin molecules described here. A scanning tunneling microscopy study of monolayers on graphite shows that the degree of structural chirality with respect to the surface increases almost linearly with the number of stereogenic centers, and only one handedness is formed in the monolayers, whereas the achiral compound forms a mixture of mirror-image domains at the surface. In solution, four hydrogen bonds induce the formation of an H-aggregate, and circular dichroism measurements and theoretical studies indicate that the compounds self-assemble into helical structures. Both the chirality and stability of the aggregates depend critically on the number of stereocenters. The chiral porphyrin derivatives gelate methylcyclohexane at concentrations dependent on the number and position of chiral groups at the periphery of the aromatic core, reflecting the different aggregation forces of the molecules in solution. Increasing the number of stereogenic centers requires more material to immobilize the solvent, in all likelihood because of the greater solubility of the porphyrins. The vibrational circular dichroism spectra of the gels show that all compounds have a chiral environment around the amide bonds, confirming the helical model proposed by calculations. The morphologies of the xerogels (studied by scanning electron microscopy and scanning force microscopy) are similar, although more fibrous features are present in the molecules with fewer stereogenic centers. Importantly, the presence of only one stereogenic center, bearing a methyl group as the desymmetrizing ligand, in a molecule of considerable molecular weight is enough to induce single-handed chirality in both the one- and two-dimensional supramolecular self-assembled structures.

  • 111.
    Jakobsson, Mattias
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Monte Carlo Studies of Charge Transport Below the Mobility Edge2012Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Charge transport below the mobility edge, where the charge carriers are hopping between localized electronic states, is the dominant charge transport mechanism in a wide range of disordered materials. This type of incoherent charge transport is fundamentally different from the coherent charge transport in ordered crystalline materials. With the advent of organic electronics, where small organic molecules or polymers replace traditional inorganic semiconductors, the interest for this type of hopping charge transport has increased greatly. The work documented in this thesis has been dedicated to the understanding of this charge transport below the mobility edge.

    While analytical solutions exist for the transport coefficients in several simplified models of hopping charge transport, no analytical solutions yet exist that can describe these coefficients in most real systems. Due to this, Monte Carlo simulations, sometimes described as ideal experiments performed by computers, have been extensively used in this work.

    A particularly interesting organic system is deoxyribonucleic acid (DNA). Besides its overwhelming biological importance, DNA’s recognition and self-assembly properties have made it an interesting candidate as a molecular wire in the field of molecular electronics. In this work, it is shown that incoherent hopping and the Nobel prize-awarded Marcus theory can be used to describe the results of experimental studies on DNA. Furthermore, using this experimentally verified model, predictions of the bottlenecks in DNA conduction are made.

    The second part of this work concerns charge transport in conjugated polymers, the flagship of organic materials with respect to processability. It is shown that polaronic effects, accounted for by Marcus theory but not by the more commonly used Miller-Abrahams theory, can be very important for the charge transport process. A significant step is also taken in the modeling of the off-diagonal disorder in organic systems. By taking the geometry of the system from large-scale molecular dynamics simulations and calculating the electronic transfer integrals using Mulliken theory, the off-diagonal disorder is for the first time modeled directly from theory without the need for an assumed parametric random distribution.

  • 112.
    Jakobsson, Mattias
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    A Monte Carlo study of charge transfer in DNA2008In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 129, no 12, p. 125102-Article in journal (Refereed)
    Abstract [en]

    A model describing charge (hole) transport in DNA has been developed. The individual charge transfer steps in the transport process are described by Marcus theory modified to account for electron delocalization over adjacent identical nucleobases. Such a modification, as well as introducing a distance dependence in the reorganization energy, is necessary in order to reach an agreement with the observed transfer rates in well defined model systems to DNA. Using previously published results as a reference for the reorganization energy and with the delocalization described within the Hückel model we obtain an excellent agreement with experimental data.

  • 113.
    Jakobsson, Mattias
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Linares, Mathieu
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Monte Carlo simulations of charge transport in organic systems with true off-diagonal disorder2012In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 137, no 11Article in journal (Refereed)
    Abstract [en]

    In this work, a novel method to model off-diagonal disorder in organic materials has been developed. The off-diagonal disorder is taken directly from the geometry of the system, which includes both a distance and an orientational dependence on the constituent molecules, and does not rely on a parametric random distribution. To study this method, a system is generated by running molecular dynamics simulations on phenylene-vinylene oligomers packed into boxes. The impact of the model is then investigated by means of Monte Carlo simulations of the charge transport in these boxes and a comparison is made to the commonly used model of off-diagonal disorder, where only the distance dependence is properly accounted for. It is shown that this new model has a significant impact on the charge transport, while still being compliant with previously published and confirmed results.

  • 114.
    Jakobsson, Mattias
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Hole mobility and transport mechanisms in lambda-DNA2009In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 131, no 15, p. 155102-Article in journal (Refereed)
    Abstract [en]

    We have performed a study of charge transport in lambda-DNA using a recently developed model based on Marcus theory and dynamic Monte Carlo simulations. The model accounts for charge delocalization over multiple adjacent identical nucleobases. Such delocalized states are found to act as traps for charge transport and therefore have a negative impact on the charge carrier (hole) mobility. Both the electric field and temperature dependence of the mobility in lambda-DNA is reported in this paper. Furthermore, the detailed information produced by the simulation allow us to plot the progress of a hole propagating through the DNA sequence and this is used to identify the bottlenecks that limits the charge transport process.

  • 115.
    Jakobsson, Mattias
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Polaron effects and electric field dependence of the charge carrier mobility in conjugated polymers2011In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 135, no 13, p. 134902-Article in journal (Refereed)
    Abstract [en]

    Charge transport in conjugated polymers has been investigated using Monte Carlo simulations implemented on top of the Marcus theory for donor-acceptor transition rates. In particular, polaron effects and the dependency of the mobility on the temperature and the applied electric field have been studied. The conclusions are that while the qualitative temperature dependence is similar to that predicted by Miller-Abrahams theory in the Gaussian disorder model (GDM), the electric field dependence is characterized by a crossover into the Marcus inverted region, not present in the GDM. Furthermore, available analytical approximations to describe the electric field dependence of the mobility in Marcus theory fail to fit the simulation data and hence cannot be used to directly draw conclusions about the importance of polaron effects for charge transport in conjugated polymers.

  • 116.
    Jansik, B.
    et al.
    Laboratory of Theoretical Chemistry, Department of Biotechnology, Royal Institute of Technology, Teknikringen 30, SE-10691 Stockholm, Sweden.
    Schimmelpfennig, B.
    Laboratory of Theoretical Chemistry, Department of Biotechnology, Royal Institute of Technology, Teknikringen 30, SE-10691 Stockholm, Sweden.
    Norman, Patrick
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Macak, P.
    Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.
    Agren, H.
    Ågren, H., Laboratory of Theoretical Chemistry, Department of Biotechnology, Royal Institute of Technology, Teknikringen 30, SE-10691 Stockholm, Sweden.
    Ohta, K.
    Photonics Research Institute, Natl. Inst. Adv. Indust. Sci./Tech., Kansai Center, 1-8-31 Midorigaoka, Ikeda, Osaka 563-8577, Japan.
    Relativistic effects on linear and non-linear polarizabilities of the furan homologues2003In: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 633, no 2-3, p. 237-246Article in journal (Refereed)
    Abstract [en]

    First principles calculations including relativistic effects are carried out for dipole moments, polarizabilities, first- and second-order hyperpolarizabilities for the series of furan homologues XC4H 4, X = O, S, Se, Te, at three different levels of theory, time-dependent Dirac-Hartree-Fock (DHF), time-dependent Hartree-Fock with a Douglas-Kroll transformed one-component Hamiltonian, and time-dependent Hartree-Fock using effective-core potentials. By comparison with the corresponding non-relativistic results, the influence of relativistic effects on the properties as well as the accuracy of previously reported calculations on these molecules using effective-core potentials for selenium and tellurium can be addressed. The obtained results indicate that relativistic effects can be described with comparable accuracy at all three employed levels, and that non-scalar effects, which are explicitly treated only at the time-dependent DHF level, are of minor importance. Frequency dispersion and relativity are found to be additive at the single-determinant level. We find that relativistic effects cannot make up for the earlier identified mismatch between theory and experiment for the non-linear polarizabilities of the heavier homologues. A Bishop-Kirtman analysis of vibrational effects indicates that the same can be said about these. © 2003 Elsevier B.V. All rights reserved.

  • 117. Jansik, B
    et al.
    Schimmelpfennig, B
    Norman, Patrick
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Mochizuki, Y
    Luo, Y
    Agren, H
    Size, order, and dimensional relations for silicon cluster polarizabilities2002In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 106, no 2, p. 395-399Article in journal (Refereed)
    Abstract [en]

    Response theory calculations in the random phase approximation are applied to linear polarizabilities and second hyperpolarizabilities of 1-, 2-, and 3-dimensional hydrogen-terminated silicon clusters. Successive enlargement of the clusters to embody on the order of 50 silicon atoms plus bond-saturating hydrogen atoms allows for extrapolation to bulk values of individual silicon atom contributions in the 1D and 3D cases. Modern effective core potentials are shown to provide excellent approximations to the all-electron values in all cases, errors for both polarizabilities and hyperpolarizabilities are on the order of 1%. The findings indicate considerable time savings in predictions of the electric polarizability properties of elements beyond the first row atoms.

  • 118.
    Jansson, Emil
    et al.
    Royal Institute of Technology.
    Norman, Patrick
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Minaev, Boris
    Royal Institute of Technology.
    Ågren, Hans
    Royal Institute of Technology.
    Evaluation of low-scaling methods for calculation of phosphorescence parameters2006In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, p. 114106-1-114106-7Article in journal (Refereed)
    Abstract [en]

      

  • 119.
    Ji, Guomin
    et al.
    Shandong University, Peoples R China .
    Cui, Bin
    Shandong University, Peoples R China .
    Xu, Yuqing
    Shandong University, Peoples R China .
    Fang, Changfeng
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Zhao, Wenkai
    Shandong University, Peoples R China .
    Li, Dongmei
    Shandong University, Peoples R China .
    Liu, Desheng
    Shandong University, Peoples R China Jining University, Peoples R China .
    Enhanced rectifying performance by asymmetrical gate voltage for BDC20 molecular devices2014In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 4, no 32, p. 16537-16544Article in journal (Refereed)
    Abstract [en]

    By applying the asymmetrical gate voltage on the 1,4-bis (fullero[c]pyrrolidin-1-yl) benzene BDC20 molecule, we investigate theoretically its electronic transport properties using the density functional theory and nonequilibrium Greens function formalism for a unimolecule device with metal electrodes. Interestingly, the rectifying characteristic with very high rectification ratio, 91.7 and 24.0, can be obtained when the gate voltage is asymmetrically applied on the BDC20 molecular device. The rectification direction can be tuned by the different gate voltage applying regions. The rectification behavior is understood in terms of the evolution of the transmission spectrum and projected density of states spectrum with applied bias combined with molecular projected self-consistent Hamiltonian states analyses. Our finding implies that to realize and greatly promote rectifying performance of the BDC20 molecule the variable gate voltage applying position might be a key

  • 120.
    Ji, Guomin
    et al.
    Shandong University, Jinan, China .
    Xu, Yuqing
    Shandong University, Jinan, China .
    Cui, Bin
    Shandong University, Jinan, China .
    Fang, Chang-feng
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Kong, Xiangru
    Shandong University, Jinan, China .
    Li, Dongmei
    Shandong University, Jinan, China .
    Liu, Desheng
    Shandong University, Jinan, China and Jining University, Qufu, China.
    Rectifying behaviors of an Au/(C-20)(2)/Au molecular device induced by the different positions of gate voltage2012In: RSC ADVANCES, ISSN 2046-2069, Vol. 2, no 30, p. 11349-11353Article in journal (Refereed)
    Abstract [en]

    The electronic transport properties of a gated Au/(C-20)(2)/Au molecular device are studied using nonequilibrium Greens function in combination with density functional theory. The results show that different applied positions of the external transverse gate voltage can effectively tune the current-voltage (I-V) characteristic of molecular devices. Rectifying behaviors of the device can be realized when the gate voltage is applied asymmetrically on the left C-20 molecule, and the rectification directions can also be modulated by the positive or negative value of the gate voltage. These results provide an important theoretical support to experiments and the design of a molecular rectifier.

  • 121.
    Jiemchooroj, Auayporn
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Ekström, Ulf
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Near-edge X-ray absorption and natural circular dichroism spectra of L-alanine: a theoretical study based on the complex polarization propagator approach2007In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 16, p. 165104-Article in journal (Refereed)
    Abstract [en]

    The complex polarization propagator method [J. Chem. Phys. 123, 194103 (2005)] has been employed in conjunction with density functional theory and gauge-including atomic orbitals in order to determine the near-edge x-ray absorption and natural circular dichroism spectra of L-alanine in its neutral and zwitterionic forms. Results are presented for the K-edges of carbon, nitrogen, and oxygen. In contrast to traditional methods, the proposed approach enables a direct determination ofspectra at an arbitrary frequency instead of focusing on the rotatory strengths for individual electronic transitions. The propagator includes a complete set ofand allows for full core-hole relaxation. The theoretical spectrum at the nitrogen K-edge of the zwitterion compares well with the experimental spectrum. the nonredundant electron-transfer operators

  • 122.
    Jiemchooroj, Auayporn
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Electronic circular dichroism spectra from the complex polarization propagator2007In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 13, p. 134102-Article in journal (Refereed)
    Abstract [en]

    The complex linear polarization propagator approach has been applied to the calculation of electronic circular dichroism spectra of 3R-chloro-1-butyne, 3R-methylcyclopentanone, 3S-methylcyclohexanone, 4R-1,1-dimethyl-[3]-(1,2)ferrocenophan-2-on, S-3,3,3,3-tetramethyl-1,1-spirobi[3H,2,1]-benzoxaselenole, and the fullerene C84. Using time-dependent Kohn-Sham density functional theory, it is shown that a direct and efficient evaluation of the circular dichroism spectrum can be achieved. The approach allows for the determination of the circular dichroism at an arbitrary wavelength thereby, in a common formulation and implementation, covering the visible, ultraviolet, and x-ray regions of the spectrum. In contrast to traditional methods, the entire manifold of excited states is taken into account in the calculation of the circular dichroism at a given wavelength

  • 123.
    Jiemchooroj, Auayporn
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics .
    Norman, Patrick
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    X-ray absorption and natural circular dichroism spectra of C84: A theoretical study using the complex polarization propagator approach2008In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 23Article in journal (Refereed)
    Abstract [en]

    The x-ray absorption and circular dichroism K -edge spectra for the D2 -isomer of C84 have been determined using the complex polarization propagator method in conjunction with Kohn-Sham density functional theory. The circular dichroism spectrum is rich in details and, in comparison to the absorption spectrum, it provides a superior resolution of the electronic transitions below the ionization threshold. © 2008 American Institute of Physics.

  • 124.
    Jiemchooroj, Auayporn
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Sernelius, Bo E.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Complex polarization propagator method for calculation of dispersion coefficients of extended π-conjugated systems: The C6 coefficients of polyacenes and C602005In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 123, no 12, p. 124312-Article in journal (Refereed)
    Abstract [en]

    The frequency-dependent polarizabilities and the C6 dipole-dipole dispersion coefficients for the first members of the polyacenes namely benzene, naphthalene, anthracene, and naphthacene as well as the fullerene C60 have been calculated at the time-dependent Hartree-Fock level and the time-dependent density-functional theory level with the hybrid B3LYP exchange-correlation functional. The dynamic polarizabilities at imaginary frequencies are obtained with use of the complex linear polarization propagator method and the C6 coefficients are subsequently determined from the Casimir-Polder relation. We report the first ab initio calculations of the C6 coefficients for the molecules under consideration, and our recommended value for the dispersion coefficient of the fullerene is 101.0  a.u.

  • 125.
    Jiemchooroj, Auayporn
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Sernelius, Bo. E.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C602006In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 125, no 12, p. 124306-Article in journal (Refereed)
    Abstract [en]

    The frequency-dependent polarizabilities of closed-shell sodium clusters containing up to 20 atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree-Fock and Kohn-Sham density functional theories. In combination with polarizabilities for C60 from a previous work [J. Chem. Phys. 123, 124312 (2005)], the C6 dipole-dipole dispersion coefficients for the metal-cluster-to-cluster and cluster-to-buckminster-fullerene interactions are obtained via the Casimir-Polder relation [Phys. Rev. 73, 360 (1948)]. The B3PW91 results for the polarizability of the sodium dimer and tetramer are benchmarked against coupled cluster calculations. The error bars of the reported theoretical results for the C6 coefficients are estimated to be 5%, and the results are well within the error bars of the experiment.

  • 126.
    Jiemchooroj, Auayporn
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Sernelius, Bo E.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    C6 dipole-dipole dispersion coefficients for the n-alkanes: Test of an additivity procedure2004In: Physical Review A, ISSN 1050-2947, Vol. 69, no 44701, p. 44701-Article in journal (Refereed)
    Abstract [en]

    We report on calculations of the dipole-dipole dispersion coefficients for pairs of n -alkane molecules. The results are based on first-principles calculations of the molecular polarizabilities with a purely imaginary frequency argument and which were reported by us in a previous work [P. Norman, A. Jiemchooroj, and Bo E. Sernelius, J. Chem. Phys. 118, 9167 (2003)]. The results for the static polarizabilities and dispersion coefficients are compared to simple algebraic expressions in terms of the number of CC and CH bonds in the two weakly interacting species. The bond additivity procedure is shown to perform well in the present case, and bond polarizabilities of 4.256 and 3.964  a.u . are proposed for the CH and the CC bond, respectively.

  • 127.
    Jiemchooroj, Auayporn
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Sernelius, Bo. E.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for alkali metal clusters and C602007In: Journal of Computational Methods in Sciences and Engineering, ISSN 1472-7978, E-ISSN 1875-8983, Vol. 7, no 5-6, p. 475-488Article in journal (Refereed)
    Abstract [en]

    The frequency dependent polarizabilities of closed-shell alkali metal clusters containing up to ten lithium, potassium, and rubidium atoms have been calculated using the linear complex polarization propagator approach in conjunction with Hartree – Fock and Kohn – Sham density functional theory. In combination with polarizabilities for C_{60} from a previous work [J. Chem. Phys. 123, 124312 (2005)], the C_6 dipole-dipole dispersion coefficients for the metal cluster-to-cluster and cluster-to-buckminster fullerene interactions are obtained via the Casimir – Polder relation. The B3PW91 results for the polarizabilities and dispersion interactions of the alkali metal dimers and tetramers are benchmarked against couple cluster calculations, and the whole series of calculations are compared against the corresponding work on sodium clusters [J. Chem. Phys. 125, 124306 (2006)]. The error bars of the reported theoretical results for the C_6 coefficients are estimated to be 8%.

  • 128. Johansson, A
    et al.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Interactions between molecular wires and a gold surface2000In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 322, no 5, p. 301-306Article in journal (Refereed)
    Abstract [en]

    The thiol group attaches strongly to gold surfaces and can thus be used as interconnects of molecular wires in nano electronics. A phenyl molecule attached to gold via a thiol group has been investigated by ab initio Hartree-Fock calculations in order to understand electronic transport through the sulfur-gold bridge. In our analysis of the coupling between gold and the molecule, we found that the electronic system of the gold substrate interacts directly with the conducting states of the molecule and thus forms an ohmic contact to the molecular wire. (C) 2000 Elsevier Science B.V. All rights reserved.

  • 129. Johansson, A
    et al.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Interchain charge transport in disordered pi-conjugated chain systems2002In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 66, no 8Article in journal (Refereed)
    Abstract [en]

    Intermolecular charge transport under the influence of an external electric field is simulated in systems of conjugated polymer chains. Disorder is included in our model by varying the interchain coupling. Without the external field present the charge is extended over several chains in regions of strong interchain coupling, i.e., diffusion across regions of low interchain coupling is not possible. In the presence of a sufficiently strong external electric field, the electrons can drift (tunnel) through such regions. The average time the charge spends in the most disordered regions is therefore negligible compared to the residing time of the electron in the more ordered regions.

  • 130. Johansson, A
    et al.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Modeling of the dynamics of charge separation in an excited poly(phenylene vinylene)/C-60 system2003In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 68, no 3Article in journal (Refereed)
    Abstract [en]

    The dynamics of charge separation in an excited poly(phenylene vinylene) chain coupled to a C-60 has been investigated. A charge-transfer time of around 200 fs was found, preceded by a delay time. The scenario of further electron migration in a system of three coupled C-60 molecules under an electric field was also simulated. The calculations were performed by employing an extended version of the Su-Schrieffer-Heeger model in which bond-length deviations as well as angular changes are included as classical harmonic potentials.

  • 131. Johansson, A.
    et al.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Polaron dynamics in a system of coupled conjugated polymer chains2001In: Synthetic metals, ISSN 0379-6779, E-ISSN 1879-3290, Vol. 119, no 1-3, p. 235-236Article in journal (Refereed)
    Abstract [en]

    Motion of excitations such as solitons and polarons are of fundamental importance for the electron/hole transport properties of conjugated polymers for the use in, e.g., polymer based LED's. Polaron dynamics in coupled polymer chains in the presence of an external electric field, has been investigated theoretically using the SSH-model. In particular we focus on how a polaron migrates through the polymer lattice, i.e. the situation in which a polaron reaches a chain end and is scattered to the surrounding chains.

  • 132. Johansson, A.
    et al.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Polaron dynamics in a system of coupled conjugated polymer chains2001In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 86, no 16, p. 3602-3605Article in journal (Refereed)
    Abstract [en]

    The dynamics of a polaron in a lattice of coupled model conjugated polymers of finite lengths under the influence of an external time-dependent electric field is numerically studied. This objective is completed by solving the time-dependent Schrödinger equation for the p electrons and the equations of motion for the monomer displacements.

  • 133. Johansson, A
    et al.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Soliton and polaron transport in trans-polyacetylene2002In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 65, no 4Article in journal (Refereed)
    Abstract [en]

    Charge transport, especially soliton and polaron dynamics, is simulated for systems of coupled trans-polyacetylene chains using the Su-Schrieffer-Heeger model with an additional part to include an external electric field. We show that soliton-assisted interchain charge transport is not as likely as polaron interchain hopping. In systems with strong interchain interaction the two-dimensional (2D) polaron is stable in the unbiased case. However, when an external field is applied the 2D polaron becomes unstable for interchain migration, the charge is instead delocalized both along and between polymer chains. Thus, for well-ordered polymeric systems, which cannot be considered one dimensional, the transition to a metallic phase can occur at much lower doping levels than in systems for which the interchain coupling is less prominent.

  • 134.
    Johansson, Anders A.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Nonadiabatic simulations of polaron dynamics2004In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 69, no 23Article in journal (Refereed)
    Abstract [en]

    Polaron drift in an external electric field and the dynamics following insertion of an electron have been simulated in a one-dimensional conjugated polymer chain. The simulations were performed by solving the time-dependent Schrödinger equation and the lattice equation of motion simultaneously and nonadiabatically. We observed a step-like transition from sonic to supersonic polaron velocities around a field strength of 0.14 mV/Å. This behavior is observed to be directly related to decoupling of the acoustic and optical characters of the lattice vibrations associated with the polaron. Thermalization of hot (excited) electrons was shown to occur at a subpicosecond time scale. This process is highly nonadiabatic and strongly coupled to the lattice vibrations.

  • 135.
    Johansson, N.
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Osada, T.
    Sumitomo Chem Co Ltd, Japan.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Salaneck, William R.
    Linköping University, Department of Physics, Chemistry and Biology, Surface Physics and Chemistry. Linköping University, The Institute of Technology.
    Parente, V.
    Mons University, Belgium.
    dos Santos, D. A.
    Mons University, Belgium.
    Crispin, Xavier
    Mons University, Belgium.
    Bredas, J. L.
    Mons University, Belgium.
    Electronic structure of tris(8-hydroxyquinoline) aluminum thin films in the pristine and reduced states1999In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 111, no 5, p. 2157-2163Article in journal (Refereed)
    Abstract [en]

    The electronic structure of tris(8-hydroxyquinoline) aluminum (Alq(3)) has been studied in the pristine molecular solid state as well as upon interaction (doping) with potassium and lithium. We discuss the results of a joint theoretical and experimental investigation, based on a combination of x-ray and ultraviolet photoelectron spectroscopies with quantum-chemical calculations at the density functional theory level. Upon doping, each electron transferred from an alkali metal atom is stored on one of the three ligands of the Alq(3) molecule, resulting in a new spectral feature (peak) in the valence band that evolves uniformly when going from a doping level of one to three metal atoms per Alq(3) molecule. (C) 1999 American Institute of Physics. [S0021-9606(99)50628-4].

  • 136. Jonsson, D.
    et al.
    Norman, Patrick
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Agren, H.
    Ågren, H., Theoretical Chemistry, Royal Institute of Technology, Teknikringen 30, S-10044, Stockholm, Sweden.
    Rizzo, A.
    Istituto di Chimica Quantistica ed Energetica Molecolare del Consiglio Nazionale delle Ricerche, Area Della Ricerca di Pisa, Loc. San Cataldo, Via G. Moruzzi 1, I-56124 Pisa, Italy.
    Coriani, S.
    Dipartimento di Scienze Chimiche, Università degli Studi di Trieste, via Licio Giorgieri 1, I-34127 Trieste, Italy.
    Ruud, K.
    San Diego Supercomputer Center, San Diego, CA 92039-0505, United States.
    The Cotton-Mouton effect of gaseous CO2, N2O, OCS and CS2. A cubic response multiconfigurational self-consistent field study2001In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 114, no 19, p. 8372-8381Article in journal (Refereed)
    Abstract [en]

    An extended ab initio study of the Cotton-Mouton effect of CO2, N2O, OCS, and CS2, employing correlated wave functions expanded in correlation consistent basis sets as large as t-aug-cc-pVTZ and an analytic response approach was carried out. The dependence of the static diamagnetic and paramagnetic hypermagnetizabilities at the SCF level was analyzed. Results of the study are the best possible with current state-of-the-art theoretical and computational methods.

  • 137.
    Kakanakova-Georgieva, Anelia
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials.
    Gueorguiev, Gueorgui Kostov
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Hultman, Lars
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
    Janzén, Erik
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials.
    AlGaInN metal-organic-chemical-vapor-deposition gas-phase chemistry in hydrogen and nitrogen diluents: First-principles calculations2006In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 431, no 4-6, p. 346-351Article in journal (Refereed)
    Abstract [en]

    Direct impact of H2 and N2 diluents on the metal-organic-chemical-vapor-deposition gas-phase chemistry in M(CH3)3/NH3 (M = Al, Ga, In) systems is identified in the framework of Density Functional Theory in terms of cohesive energy differences. While both diluents destabilize model reaction species, i.e. adducts, transition states and chain complexes, the effect is particularly strong with respect to N2 in the Al(CH3)3/NH3 system, and can be a factor to restrain the expansion of chain complexes that deplete the gas-phase from precursors. Theoretical results are supported by experimental evidences of higher growth rate and superior optical properties of AlN grown in N2 vs. H2 diluent. © 2006 Elsevier B.V. All rights reserved.

  • 138.
    Kashtanov, S.
    et al.
    Laboratory of Theoretical Chemistry, The Royal Institute of Technology, SCFAB, Stockholm SE-10691, Sweden.
    Rubio-Pons, O.
    Laboratory of Theoretical Chemistry, The Royal Institute of Technology, SCFAB, Stockholm SE-10691, Sweden.
    Luo, Y.
    Laboratory of Theoretical Chemistry, The Royal Institute of Technology, SCFAB, Stockholm SE-10691, Sweden.
    Agren, H.
    Ågren, H., Laboratory of Theoretical Chemistry, The Royal Institute of Technology, SCFAB, Stockholm SE-10691, Sweden.
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Csillag, S.
    Department of Physics, Stockholm University, SCFAB, Stockholm SE-10691, Sweden.
    Characterization of aza-fullerene C58N2 isomers by X-ray spectroscopy2003In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 371, no 1-2, p. 98-104Article in journal (Refereed)
    Abstract [en]

    X-ray photoelectron and near-edge X-ray absorption fine-structure spectra (NEXAFS) of four isomers of C58N2 are predicted by means of density-functional theory calculations. A strong isomer dependence for both types of spectra are found. The spectroscopic findings are discussed in conjunction with results from electronic and geometric structure optimizations. © 2003 Elsevier Science B.V. All rights reserved.

  • 139.
    Kauczor, Joanna
    et al.
    Aarhus University.
    Jorgensen, Poul
    Aarhus University.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations2011In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 7, no 6, p. 1610-1630Article in journal (Refereed)
    Abstract [en]

    The response equations as occurring in the Hartree-Fock, multiconfigurational self-consistent field, and Kohn-Sham density functional theory have identical matrix structures. The algorithms that are used for solving these equations are discussed, and new algorithms are proposed where trial vectors are split into symmetric and antisymmetric components. Numerical examples are given to compare the performance of the algorithms. The calculations show that the standard response equation for frequencies smaller than the highest occupied molecular orbital-lowest unoccupied molecular orbital gap is best solved using the preconditioned conjugate gradient or conjugate residual algorithms where trial vectors are split into symmetric and antisymmetric components. For larger frequencies in the standard response equation as well as in the damped response equation in general, the preconditioned iterative subspace approach with symmetrized trial vectors should be used. For the response eigenvalue equation, the Davidson algorithm with either paired or symmetrized trial vectors constitutes equally good options.

  • 140.
    Kauczor, Joanna
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Efficient Calculations of Molecular Linear Response Properties for Spectral Regions2014In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 10, no 6, p. 2449-2455Article in journal (Refereed)
    Abstract [en]

    Molecular spectra can be determined from molecular response functions, by solving the so-called damped response equations using the complex polarization propagator approach. The overall structure of response equations is identical for variational wave functions such as the Hartree-Fock, multi-configuration self-consistent field, and Kohn-Sham density functional theory, and the key program module is the linear response equation solver. We present an implementation of the solver using the algorithm with symmetrized vectors, optimized for addressing spectral regions of a width of some 5-10 eV and a resolution below 0.1 eV. The work is illustrated by the consideration of UV-vis as well as near carbon K -edge absorption spectra of the C-60 fullerene. We demonstrate that it is possible to converge tightly response equations for hundreds of optical frequencies in resonance regions of the spectrum at a cost not much exceeding the solution of a single response equation in the nonresonant region. Our work is implemented in the molecular orbital based module of the Dalton program and serves as a documentation of the code distributed in the Dalton2013 release version.

  • 141.
    Kauczor, Joanna
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Christiansen, Ove
    Aarhus University, Denmark .
    Coriani, Sonia
    University of Trieste, Italy .
    Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory2013In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 21, p. 211102-Article in journal (Refereed)
    Abstract [en]

    We present a reduced-space algorithm for solving the complex (damped) linear response equations required to compute the complex linear response function for the hierarchy of methods: coupled cluster singles, coupled cluster singles and iterative approximate doubles, and coupled cluster singles and doubles. The solver is the keystone element for the development of damped coupled cluster response methods for linear and nonlinear effects in resonant frequency regions.

  • 142.
    Kauczor, Joanna
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Saidi, Wissam A
    University of Pittsburgh, PA USA .
    Non-additivity of polarizabilities and van der Waals C-6 coefficients of fullerenes2013In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 138, no 11Article in journal (Refereed)
    Abstract [en]

    We present frequency-dependent polarizabilities and C-6 dipole-dipole dispersion coefficients for a wide range of fullerene molecules including C-60, C-70, C-78, C-80, C-82, and C-84. The static and dynamic polarizabilities at imaginary frequencies are computed using time-dependent Hartree-Fock, B3LYP, and CAM-B3LYP ab initio methods by employing the complex linear polarization propagator and are subsequently utilized to determine the C-6 coefficients using the Casimir-Polder relation. Overall, the C60 and C70 average static polarizabilities alpha(0) agree to better than 2% with linear-response coupledcluster single double and experimental benchmark results, and the C-6 coefficient of C-60 agrees to better than 1% with the best accepted value. B3LYP provides the best agreement with benchmark results with deviations less than 0.1% in alpha(0) and C-6. We find that the static polarizabilities and the C-6 coefficients are non-additive, and scale, respectively, as N1.2 and N2.2 with the number of carbon atoms in the fullerene molecule. The exponent for C-6 power-dependence on N is much smaller than the value predicted recently based on a classical-metallic spherical-shell approximation of the fullerenes.

  • 143. Keil, M
    et al.
    Samori, P
    dos Santos, DA
    Kugler, T
    Stafström, Sven
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Brand, JD
    Mullen, K
    Bredas, JL
    Rabe, JP
    Salaneck, William R
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Surface Physics and Chemistry .
    Influence of the morphology on the electronic structure of hexa-peri-hexabenzocoronene thin films2000In: JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1089-5647, Vol. 104, no 16, p. 3967-3975Article in journal (Refereed)
    Abstract [en]

    Ultrathin films of hexa-peri-hexabenzocoronene (HBC), prepared in ultrahigh vacuum by sublimation and studied using a combination of atomic force microscopy, X-ray absorption spectroscopy, and photoelectron spectroscopy were interpreted with the help of results of quantum chemical calculations. The important role of the nature of the surface of the substrate as well as the effect of postdeposition annealing on the morphology and the subsequent electronic structure were studied. In particular, on the (0001) surfaces of highly oriented pyrolitic graphite (HOPG) or molybdenum disulfide (MoS2), there is a high degree of molecular order induced by the crystal structure of the substrate surface. When deposited at room temperature on HOPG, the molecules are epitaxially ordered, while crystals from the epitaxially ordered films nucleate and grow during heating. On oxidized silicon(001) or polycrystalline gold surfaces, only totally disordered molecular solid films are formed. The epitaxial films assume a layered structure and exhibit a graphite-like electronic structure. In particular, the relationship between electronic structure and topology is discussed. The results of these studies indicate methods for the preparation of the crystalline seeds to molecular wires.

  • 144.
    Kepčija, Nenad
    et al.
    Technische Universität München, Germany.
    Zhang, Yi-Qi
    Technische Universität München, Germany.
    Kleinschrodt, Martin
    Technische Universität München, Germany.
    Björk, Jonas
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Klyatskaya, Svetlana
    Karlsruhe Institute of Technology, Germany.
    Klappenberger, Florian
    Technische Universität München, Germany.
    Ruben, Mario
    Karlsruhe Institute of Technology, Germany.
    Barth, Johannes V.
    Technische Universität München, Germany.
    Steering On-Surface Self-Assembly of High-Quality Hydrocarbon Networks with Terminal Alkynes2013In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 8, p. 3987-3995Article in journal (Refereed)
    Abstract [en]

    The two-dimensional (2D) self-assembly of 1,3,5-triethynyl-benzene (TEB) and de novo synthesized 1,3,5-tris-(4-ethynylphenyl)benzene (Ext-TEB) on Ag(111) was investigated by means of scanning tunneling microscopy (STM) under ultrahigh vacuum (UHV) conditions. Both 3-fold symmetric molecules form long-range ordered nanoporous networks featuring organizational chirality, mediated by novel, planar 6-fold cyclic binding motifs. The key interaction for the expression of the motifs is identified as C–H···π bonding. For Ext-TEB, an additional open-porous phase exists with the 3-fold motif. The nature of the underlying noncovalent bonding schemes is thoroughly analyzed by density functional theory (DFT) calculations including van der Waals corrections. The comparison of calculations focusing on isolated 2D molecular sheets and those including the substrate reveals the delicate balance between the attractive molecule–molecule interaction, mediated by both the terminal alkyne and the phenyl groups, and the molecule–substrate interaction responsible for the commensurability and the regularity of the networks. Comparison with bulk structures of similar molecules suggests that these strictly planar cyclic binding motifs appear only in 2D environments.

  • 145.
    Kivimaeki, A.
    et al.
    CNR, Italy .
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Coreno, M.
    CNR, Italy .
    de Simone, M.
    CNR, Italy .
    Grazioli, C.
    Elettra Sincrotrone Trieste, Italy .
    Totani, R.
    University of Aquila, Italy .
    Ressel, B.
    University of Nova Gorica, Slovenia .
    Ottosson, H.
    Uppsala University, Sweden .
    Puglia, C.
    Uppsala University, Sweden .
    Use of two-dimensional photoelectron spectroscopy in the decomposition of an inner-shell excitation spectrum broadened by super-Coster-Kronig decay2013In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 88, no 6, p. 062502-Article in journal (Refereed)
    Abstract [en]

    The Ge 3p core excitation spectrum of the n-butylgermane molecule only reveals two peaks, whereas the rest of the fine structure is obscured due to the large lifetime broadenings of core-excited states. A two-dimensional presentation of resonant photoemission spectra allows us to observe some other resonances. The interpretation of experimental results is supported by ab initio calculations conducted at the four-component relativistic level of theory with full account made for spin-orbit interactions already in the zeroth-order Hamiltonian.

  • 146.
    Kostov Gueorguiev, Gueorgui
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Broitman, E
    Carnegie Mellon University.
    Furlan, Andrej
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Dangling bond energetics in carbon nitride and phosphorus carbide thin films with fullerene-like and amorphous structure2009In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 482, no 1-3, p. 110-113Article in journal (Refereed)
    Abstract [en]

    The energy cost for dangling bond formation in Fullerene-like Carbon Nitride (FL-CNx) and Phosphorus carbide (FL-CPx) as well as their amorphous counterparts: a-CNx, a-CPx, and a-C has been calculated within the framework of Density Functional Theory and compared with surface water adsorption measurements. The highest energy cost is found in the FL-CNx ( about 1.37 eV) followed by FL-CPx compounds (0.62-1.04 eV). (C) 2009 Elsevier B. V. All rights reserved.

  • 147.
    Kostov Gueorguiev, Gueorgui
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Czigany, Zs
    Hungarian Academy of Science.
    Furlan, Andrej
    Uppsala University.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
    Intercalation of P atoms in Fullerene-like CPx2011In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 501, no 4-6, p. 400-403Article in journal (Refereed)
    Abstract [en]

    The energy cost for P atom intercalation and corresponding structural implications during formation of Fullerene-like Phosphorus carbide (FL-CPx) were evaluated within the framework of Density Functional Theory. Single P atom interstitial defects in FL-CPx are energetically feasible and exhibit energy cost of 0.93-1.21 eV, which is comparable to the energy cost for experimentally confirmed tetragon defects and dangling bonds in CPx. A single P atom intercalation event in FL-CPx can increase the inter-sheet distance from 3.39-3.62 angstrom to 5.81-7.04 angstrom. These theoretical results are corroborated by Selected Area Electron Diffraction characterization of FL-CPx samples.

  • 148.
    Linares, Mathieu
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Hultell (Andersson), Magnus
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    The effect of lattice dynamics on electron localization in poly-(para-phenylene vinylene)2009In: Synthetic metals, ISSN 0379-6779, E-ISSN 1879-3290, Vol. 159, no 21-22, p. 2219-2221Article in journal (Refereed)
    Abstract [en]

    The lattice dynamics in poly-(para-phenylenevinylene) and its effect on the electron localization properties have been investigated. The simulations were performed using a hybrid quantum mechanical/molecular dynamics approach including the Pariser–Parr–Pople Hamiltonian. It is found that the dynamic disorder that exists at room temperature induces electron localization. The most important lattice modes in the context of localization are the torsional modes of the phenylene rings, that are shown to couple strongly to the electronic system. Since these modes occur at low frequencies, they will also have a strong impact on intra-chain charge transport.

  • 149.
    Linares, Mathieu
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
    Humbel, Stephane
    Aix Marseille University.
    Braida , Benoit
    University of Paris.
    The Nature of Resonance in Allyl Ions and Radical2008In: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639 , Vol. 112, no 50, p. 13249-13255Article in journal (Refereed)
    Abstract [en]

    A recent valence bond scheme based on Lewis structures, the valence bond BOND (VBB) method (BOND: Breathing Orbitals Naturally Delocalized) method (Linares, M.; Braida, B.; Humbel, S. J. Phys. Chem. A 2006, 110, 2505-2509), is applied to explore the nature of resonance in allyl systems. Whereas allyl radical is correctly described by the resonance between the two traditional Lewis structures, a third "long-bonded" structure, which apparently creates a pi bond between the two distant carbon atoms, appears to plays an important role in allyl ions description. The similar vertical resonance energy (VRE) for both allyl ions is rather moderate (similar to 37 kcal/mol) in the two-structure description but is significantly enhanced when the long-bonded structure is included into the VBB wave function (by up to 20 kcal/mol). The allyl radical is much less resonant and is correctly described by the traditional two-structure picture. The development of VBB Lewis structures into "pure" valence bond determinants enlightens the role of the third structure in the description of allyl ions. The existence of a long bond between the two distant carbon atoms is clearly ruled out. Charge equilibration effect is shown to be a minor factor. The third structure is finally attributed to one- and three-electron bonding character revealed in the g systems of the cation and anion, respectively. This makes these systems two surprising examples of odd electron bonding within a singlet state. Last, the two-structure description of allyl radical is improved by addition of missing ionic structures.

  • 150.
    Linares, Mathieu
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Stafström, Sven
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Norman , Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
    Effects of pi-stacking interactions on the near carbon K-edge x-ray absorption fine structure: A theoretical study of the ethylene pentamer and the phthalocyanine dimer2009In: JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606 , Vol. 130, no 10, p. 104305-Article in journal (Refereed)
    Abstract [en]

    X-ray absorption spectra have been determined for ethylene and free base phthalocyanine at the carbon K-edge with use of the complex polarization propagator method combined with Kohn-Sham density functional theory and the Coulomb attenuated method B3LYP exchange-correlation functional. Apart from isolated molecules, the study includes pi-stacked systems of the phthalocyanine dimer and the ethylene dimer, trimer, tetramer, and pentamer. For ethylene, pi-stacking involves a reduction in transition energy of the valence pi(*)-band by some 70 meV and large spectral changes (regarding also shape and intensity) of the Rydberg bands. For phthalocyanine, there are large spectral changes in the entire valence pi(*)-part of the spectrum.

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