title: Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines.
abstract: The valence band structure of different metal-phthalocyanines was investigated by comparing ultraviolet photoelectron spectra at different excitation energies with simulated spectra that take the different photoionization cross-sections at these energies into account. The Kohn-Sham eigenvalue spectra, derived from density functional theory calculations, using hybrid exchange-correlation functionals, were weighted with the photoionization coefficients in accordance with the used excitation energy. By applying these techniques, the differences in the photoelectron spectra using He I and He II radiation can be reproduced and investigated. It will be shown that the 3d-orbitals of the used metal central atom of these molecules have a major influence. The changes at different excitation energies were studied for Fe, Co, and Cu central atoms to describe the chemical tailoring effects.
authors.affiliation: Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Vogel
authors.forename: Felix
authors.initials: F
authors.lastname: Schmitt
authors.forename: Jens
authors.initials: J
authors.lastname: Sauther
authors.forename: Benedikt
authors.initials: B
authors.lastname: Baumann
authors.forename: Anna
authors.initials: A
authors.lastname: Altenhof
authors.forename: Stefan
authors.initials: S
authors.lastname: Lach
authors.forename: Christiane
authors.initials: C
authors.lastname: Ziegler