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Electronic structure of a vapor-deposited metal-free phthalocyanine thin film
Department of Physics, Uppsala University.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
Department of Physics, Uppsala University.
Department of Physics, Uppsala University.
Visa övriga samt affilieringar
2005 (Engelska)Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 122, nr 21Artikel i tidskrift (Refereegranskat) Published
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.

Ort, förlag, år, upplaga, sidor
2005. Vol. 122, nr 21
Nyckelord [en]
ray photoelectron-spectroscopy, light-emitting devices, valence-band, absorption-spectra, naphthalocyanine, h-2-phthalocyanine, porphyrazine, distinction, porphyrins, resolution
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-14819DOI: 10.1063/1.1924539ISI: 000229700600057Scopus ID: 2-s2.0-21344450504OAI: oai:DiVA.org:kth-14819DiVA, id: diva2:332860
Anmärkning
QC 20100525Tillgänglig från: 2010-08-05 Skapad: 2010-08-05 Senast uppdaterad: 2017-12-12Bibliografiskt granskad
Ingår i avhandling
1. First principles modeling of soft X-ray spectroscopy of complex systems
Öppna denna publikation i ny flik eller fönster >>First principles modeling of soft X-ray spectroscopy of complex systems
2005 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
Abstract [en]

The electronic structures of complex systems have been studied by theoretical calculations of soft x-ray spectroscopies like x-ray photoelectron spectroscopy, near edge x-ray absorption fine structure, and x-ray emission spectroscopies. A new approach based on time dependent density functional theory has been developed for the calculation of shake-up satellites associated with photoelectron spectra. This method has been applied to the phthalocyanine molecule, describing in detail its electronic structure, and revealing the origin of controversial experimental features. It is illustrated in this thesis that the theoretical intepretation plays a fundamental role in the full understanding of experimental spectra of large and complex molecular systems. Soft x-ray spectroscopies and valence band photoelectron spectroscopies have proved to be powerful tools for isomer identification, in the study of newly synthesized fullerene molecules, the azafullerene C48N12 and the C50Cl10 molecule, as well as for the determination of the conformational changes in the polymeric chain of poly(ethylene oxide). The dynamics of the core excitation process, revealed by the vibrational fine structure of the absorption resonances, has been studied by means of density functional and transition state theory approaches.

Ort, förlag, år, upplaga, sidor
Stockholm: KTH, 2005. s. vi, 76
Nyckelord
Molecular
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
urn:nbn:se:kth:diva-403 (URN)91-7178-128-5 (ISBN)
Disputation
2005-09-15, Sal FA32, AlbaNova, Roslagstullsbacken 21, Stockholm, 10:15
Opponent
Handledare
Anmärkning
QC 20100929Tillgänglig från: 2005-09-05 Skapad: 2005-09-05 Senast uppdaterad: 2010-09-29Bibliografiskt granskad

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Brena, BarbaraNyberg, MatsLuo, Yi
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Teoretisk kemi (stängd 20110512)
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