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Electronic structure of a vapor-deposited metal-free phthalocyanine thin film
Department of Physics, Uppsala University.
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
Department of Physics, Uppsala University.
Department of Physics, Uppsala University.
Show others and affiliations
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 122, no 21Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2005. Vol. 122, no 21
Keyword [en]
ray photoelectron-spectroscopy, light-emitting devices, valence-band, absorption-spectra, naphthalocyanine, h-2-phthalocyanine, porphyrazine, distinction, porphyrins, resolution
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-14819DOI: 10.1063/1.1924539ISI: 000229700600057Scopus ID: 2-s2.0-21344450504OAI: oai:DiVA.org:kth-14819DiVA: diva2:332860
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved
In thesis
1. First principles modeling of soft X-ray spectroscopy of complex systems
Open this publication in new window or tab >>First principles modeling of soft X-ray spectroscopy of complex systems
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
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.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. vi, 76 p.
Keyword
Molecular
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-403 (URN)91-7178-128-5 (ISBN)
Public defence
2005-09-15, Sal FA32, AlbaNova, Roslagstullsbacken 21, Stockholm, 10:15
Opponent
Supervisors
Note
QC 20100929Available from: 2005-09-05 Created: 2005-09-05 Last updated: 2010-09-29Bibliographically approved

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