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The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations

Ahlund, J; Nilson, Katharina; Schiessling, Joachim LU ; Kjeldgaard, Lisbeth LU ; Berner, Simon; Martensson, Nils; Puglia, Carla; Brena, Barbara; Nyberg, Mats and Luo, Yi (2006) In Journal of Chemical Physics 125(3).
Abstract
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
125
issue
3
publisher
American Institute of Physics
external identifiers
  • wos:000239174500039
  • scopus:33746428439
ISSN
0021-9606
DOI
10.1063/1.2212404
language
English
LU publication?
yes
id
d47805e3-233d-4717-a2e6-d9e88de5f97d (old id 401327)
date added to LUP
2007-08-10 11:04:54
date last changed
2019-06-11 01:31:51
@article{d47805e3-233d-4717-a2e6-d9e88de5f97d,
  abstract     = {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.},
  author       = {Ahlund, J and Nilson, Katharina and Schiessling, Joachim and Kjeldgaard, Lisbeth and Berner, Simon and Martensson, Nils and Puglia, Carla and Brena, Barbara and Nyberg, Mats and Luo, Yi},
  issn         = {0021-9606},
  language     = {eng},
  number       = {3},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations},
  url          = {http://dx.doi.org/10.1063/1.2212404},
  volume       = {125},
  year         = {2006},
}