Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 46: Electronic Structure of Surfaces: Spectroscopy, Surface States
O 46.10: Poster
Dienstag, 21. März 2017, 18:30–20:30, P1A
Electronic Properties of Coronene on (111)-Surfaces of the Coinage Metals. — •Christian Simon Kern1, Daniel Lüftner1, Christian Udhardt2, Felix Otto2, Roman Forker2, Torsten Fritz2, and Peter Puschnig1 — 1University of Graz, Institute of Physics, NAWI Graz - Universitätsplatz 5, A-8010 Graz, Austria — 2Institut für Festkörperphysik, Friedrich-Schiller-Universität Jena, Helmholtzweg 5, 07743 Jena, Germany
Mono-layers of the polycyclic aromatic hydrocarbon coronene adsorbed on (111)-surfaces of the metals copper, silver and gold are investigated by density functional theory.
First, we have determined the most favorable adsorption sites and molecular orientations based on the experimentally known over-layer structures. Particularly, for Ag(111) we find a flat adsorption geometry with an azimuthal orientation in good agreement with the experimental orientation. In a second step, we have simulated angle-resolved photoemission spectroscopy (ARPES) experiments for coronene on the three coinage metal (111)-surfaces, focusing on the emission from the HOMO. Simulated photoelectron angular distributions (PADs) for the coronene/metal interface show pronounced differences to PADs of the two-fold degenerate HOMO of the isolated molecule. We conclude that the observed symmetry-breaking results from the molecule-substrate-interaction and intermolecular band dispersion. The observed sub-structure of the major emission features in the PADs compares well to the experimental findings.