Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 40: Metal substrates: Adsorption of organic / bio molecules V
O 40.4: Vortrag
Mittwoch, 16. März 2011, 12:00–12:15, PHY C213
DFT Calculations on the Electronic Interaction of Iron-Phthalocyanine with the Ag(111)-Surface — •Martin Callsen1,2 and Eckhard Pehlke2 — 1Peter Grünberg Institut & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — 2Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, 24098 Kiel
Organic molecules adsorbed on metal-surfaces play an important role for the functionalization of surfaces or as candidates for electronic devices in the emerging field of nano-electronics. As such metal-phthalocyanines (MPc) are an intensely studied model-system, both experimentally in STM/STS-measurements and theoretically by density functional theory (DFT) calculations. For the latter it is known that there are still problems concerning the correct treatment of dispersion interactions and the exact description of excitation spectra of organic molecules. For this reason a detailed comparison with experiments will be helpful. Iron-phthalocyanine (FePc) adsorbed on the Ag(111)-surface has been investigated by spin-polarized total energy calculations employing DFT as implemented in the VASP-code. The PAW-pseudopotential-method has been applied and as approximation for the xc-functional GGA-PBE has been used. To account for dispersion interactions the empirical C6/R6-ansatz [1] has been applied.
[1] S. Grimme, J. Comput. Chem. 27, 1787 (2006)