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Electronic structure of a vapor-deposited metal-free phthalocyanine thin film

Alfredsson, Y; Brena, B; Nilson, K; Ahlund, J; Kjeldgaard, L; Nyberg, M; Luo, Y; Mårtensson, Nils LU ; Sandell, Anders and Puglia, C, et al. (2005) In Journal of Chemical Physics 122(21).
Abstract
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... (More)
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. (Less)
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publication status
published
subject
in
Journal of Chemical Physics
volume
122
issue
21
publisher
American Institute of Physics
external identifiers
  • wos:000229700600057
  • scopus:21344450504
ISSN
0021-9606
DOI
10.1063/1.1924539
language
English
LU publication?
yes
id
4e99ebe9-6ca9-424f-99c4-f464958c3225 (old id 910754)
date added to LUP
2008-01-11 10:31:46
date last changed
2017-11-12 03:31:14
@article{4e99ebe9-6ca9-424f-99c4-f464958c3225,
  abstract     = {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.},
  author       = {Alfredsson, Y and Brena, B and Nilson, K and Ahlund, J and Kjeldgaard, L and Nyberg, M and Luo, Y and Mårtensson, Nils and Sandell, Anders and Puglia, C and Siegbahn, H},
  issn         = {0021-9606},
  language     = {eng},
  number       = {21},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Electronic structure of a vapor-deposited metal-free phthalocyanine thin film},
  url          = {http://dx.doi.org/10.1063/1.1924539},
  volume       = {122},
  year         = {2005},
}