title: The electronic structure of iron phthalocyanine probed by photoelectron and x-ray absorption spectroscopies and density functional theory calculations.
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(32) 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.
authors.affiliation: Department of Physics, Uppsala University, Box 530, SE-751 21 Uppsala, Sweden. john.ahlund@fysik.uu.se
authors.forename: John
authors.initials: J
authors.lastname: Ahlund
authors.forename: Katharina
authors.initials: K
authors.lastname: Nilson
authors.forename: Joachim
authors.initials: J
authors.lastname: Schiessling
authors.forename: Lisbeth
authors.initials: L
authors.lastname: Kjeldgaard
authors.forename: Simon
authors.initials: S
authors.lastname: Berner
authors.forename: Nils
authors.initials: N
authors.lastname: Mårtensson
authors.forename: Carla
authors.initials: C
authors.lastname: Puglia
authors.forename: Barbara
authors.initials: B
authors.lastname: Brena
authors.forename: Mats
authors.initials: M
authors.lastname: Nyberg
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo