The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, ISSN 0021-9606, Vol. 125, no 3, 34709- p.Article in journal (Refereed) Published
A joint experimental and theoretical work to explain the electronic and geometrical structure of anin situ prepared film of iron phthalocyanine FePc on silicon 100 is presented. FePc molecularfilms have been characterized by core and valence photoemission spectroscopy PES and x-rayabsorption spectroscopy XAS, and the results have been interpreted and simulated by densityfunctional theory DFT calculations. C1s and N1s PE spectra have been analyzed by taking intoaccount all chemically nonequivalent C and N atoms in the molecule. In the Fe2p3/2 spectra it hasbeen possible to resolve two components that can be related to the open shell structure of themolecule. By valence PES and N1s XAS data, the geometrical orientation of the FePc molecules inthe film could be determined. Our results indicate that for the FePc on Si100, the molecules withinthe film are mainly standing on the surface. The experimental N1s XAS spectra are very wellreproduced by the theoretical calculations, which are both angle and atomic resolved, giving adetailed description of the electronic and geometric structure of the FePc film. Furthermore, theasymmetry and the intensity angle variation of the first N1s XAS threshold feature could beexplained by the presented DFT calculations as due to the chemical nonequivalence of the N atomsand the symmetry character of the lowest unoccupied molecular orbital. © 2006 American Instituteof Physics.
Place, publisher, year, edition, pages
2006. Vol. 125, no 3, 34709- p.
IdentifiersURN: urn:nbn:se:uu:diva-83657DOI: 10.1063/1.2212404PubMedID: 16863375OAI: oai:DiVA.org:uu-83657DiVA: diva2:111565