Dresden 2011 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 8: Poster: Organic Semiconductors

CPP 8.51: Poster

Montag, 14. März 2011, 17:30–19:30, P2

Photoionization cross section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines — •Michael Vogel, Felix Schmitt, Jens Sauther, Bennedikt Baumann, Anna Altenhof, Stefan Lach, and Christiane Ziegler — Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Erwin-Schroedinger-Strasse 56, D-67663 Kaiserslautern Tel.: +49-631-205-2855 Fax: +49-631-205-2854 E-mail: cz@physik.uni-kl.de

The valence band structure of different metal-phthalocyanines (MePcs) was investigated by comparing ultraviolet photoelectron spectra (UPS) 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 (DFT) 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. Further the DFT calculations were used to get a detailed image of the electronic ground state.