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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.

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The physical and electronic structure of the dispersed and (2ϫ2) phases of K/graphite have been characterized by valence and core-level photoemission. Charge transfer from K to graphite is found to occur at all coverages, and includes transfer of charge to the second graphite layer. A rigid band description is reasonably successful in describing important aspects of the data, and our results are consistent with a shift of approximately 0.4 eV in the surface graphite layer for both phases. The C 1s line shape and binding-energy shift as a function of charge transfer can be understood qualitatively by taking into account rigid band effects and the effects of a core hole on the density of states. For the ͑2ϫ2͒ phase the metallic overlayer contributes extrinsic satellites to the C 1s line shape. The K 3p spectrum is strongly affected by the overlayer phase, and in addition indicates very little variation in the substrate charge distribution as a function of coverage in the dispersed phase. The lack of an interface K 3p binding-energy shift for a K bilayer or multilayer is ascribed to a weak K-graphite bond for metallic overlayers. The results have implications for the interpretation of photoelectron spectra of alkali graphite intercalation compounds ͑GIC's͒. ͓S0163-1829͑99͒09111-0͔