Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations
Department of Physics, Uppsala University.
Department of Physics, Uppsala University.
Department of Physics, Uppsala University.
MAX-lab., University of Lund.
Show others and affiliations
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 125, no 3, 034709-1-034709-7 p.Article in journal (Refereed) Published
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.

Place, publisher, year, edition, pages
2006. Vol. 125, no 3, 034709-1-034709-7 p.
Keyword [en]
Electronic structure, Molecular structure, Photoemission, Probability density function, Silicon, Thin films, X ray photoelectron spectroscopy, Chemical nonequivalence, Geometrical structure, Molecular films, Photoemission spectroscopy (PES)
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-5935DOI: 10.1063/1.2212404ISI: 000239174500039Scopus ID: 2-s2.0-33746428439OAI: oai:DiVA.org:kth-5935DiVA: diva2:10474
Note
QC 20100929. Uppdaterad från manuskript till artikel (20100929). Tidigare titel: The electronic structure of iron phthalocyanine probed by means of PES, XAS and DFT calculations Available from: 2005-09-05 Created: 2005-09-05 Last updated: 2017-12-14Bibliographically 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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Luo, Yi

Search in DiVA

By author/editor
Brena, BarbaraNyberg, MatsLuo, Yi
By organisation
Theoretical Chemistry (closed 20110512)
In the same journal
Journal of Chemical Physics
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 857 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf