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  • 1.
    Alfredsson, Y.
    et al.
    Department of Physics, Uppsala University.
    Brena, Barbara
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Nilson, K.
    Department of Physics, Uppsala University.
    Åhlund, J.
    Department of Physics, Uppsala University.
    Kjeldgaard, L.
    MAX-lab, University of Lund.
    Nyberg, Mats
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Luo, Yi
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Mårtensson, N.
    Department of Physics, Uppsala University.
    Sandell, A.
    Department of Physics, Uppsala University.
    Puglia, C.
    Department of Physics, Uppsala University.
    Siegbahn, H.
    Department of Physics, Uppsala University.
    Electronic structure of a vapor-deposited metal-free phthalocyanine thin film2005In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 122, no 21Article in journal (Refereed)
    Abstract [en]

    The electronic structure of a vapor-sublimated thin film of metal-free phthalocyanine (H2Pc) is studied experimentally and theoretically. An atom-specific picture of the occupied and unoccupied electronic states is obtained using x-ray-absorption spectroscopy (XAS), core- and valence-level x-ray photoelectron spectroscopy (XPS), and density-functional theory (DFT) calculations. The DFT calculations allow for an identification of the contributions from individual nitrogen atoms to the experimental N1s XAS and valence XPS spectra. This comprehensive study of metal-free phthalocyanine is relevant for the application of such molecules in molecular electronics and provides a solid foundation for identifying modifications in the electronic structure induced by various substituent groups.

  • 2.
    Brena, Barbara
    et al.
    KTH, Superseded Departments, Biotechnology.
    Luo, Yi
    KTH, Superseded Departments, Biotechnology.
    Nyberg, Mats
    KTH, Superseded Departments, Biotechnology.
    Puglia, C.
    et al.,
    Equivalent core-hole time-dependent density functional theory calculations of carbon 1s shake-up states of phthalocyanine2004In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 19, p. 195214-Article in journal (Refereed)
    Abstract [en]

    The shake-up transition energies of the carbon 1s photoelectron spectrum of metal-free phthalocyanine (H2Pc) have been calculated by means of time-dependent density functional theory, for which an equivalent core approximation is adopted. Model calculations for the C 1s shake-up states of benzene are in excellent agreement with the latest experimental results. The complex C 1s shake-up structures associated with the aromatic and pyrrole carbons in the phthalocyanine are computed, as well as their ionization potentials. They allow us to determine the origin of the anomalous intensity ratio between the pyrrole and benzene carbons in a high resolution C 1s photoelectron spectrum measured for a H2Pc film, as due to a benzene-related shake-up contribution, hidden under the pyrrole main intensity feature.

  • 3.
    Åhlund, John
    et al.
    Department of Physics, Uppsala University.
    Nilson, Katharina
    Department of Physics, Uppsala University.
    Schiessling, Joachim
    Department of Physics, Uppsala University.
    Kjeldgaard, Lisbeth
    MAX-lab., University of Lund.
    Berner, Simon
    Department for Surface Biotechnology, BMC, Uppsala.
    Mårtensson, Nils
    Department of Physics, Uppsala University.
    Puglia, Carla
    Department of Physics, Uppsala University.
    Brena, Barbara
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Nyberg, Mats
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    Luo, Yi
    KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
    The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations2006In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, no 3, p. 034709-1-034709-7Article in journal (Refereed)
    Abstract [en]

    A joint experimental and theoretical work to explain the electronic and geometrical structure of an in situ prepared film of iron phthalocyanine (FePc) on silicon (100) is presented. FePc molecular films have been characterized by core and valence photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS), and the results have been interpreted and simulated by density functional theory (DFT) calculations. C1s and N1s PE spectra have been analyzed by taking into account all chemically nonequivalent C and N atoms in the molecule. In the Fe2p(3/2) spectra it has been possible to resolve two components that can be related to the open shell structure of the molecule. By valence PES and N1s XAS data, the geometrical orientation of the FePc molecules in the film could be determined. Our results indicate that for the FePc on Si(100), the molecules within the film are mainly standing on the surface. The experimental N1s XAS spectra are very well reproduced by the theoretical calculations, which are both angle and atomic resolved, giving a detailed description of the electronic and geometric structure of the FePc film. Furthermore, the asymmetry and the intensity angle variation of the first N1s XAS threshold feature could be explained by the presented DFT calculations as due to the chemical nonequivalence of the N atoms and the symmetry character of the lowest unoccupied molecular orbital.

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