Berlin 2012 – scientific programme

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O: Fachverband Oberflächenphysik

O 58: Poster Session III (Solid/liquid interfaces; Metals; Semiconductors; Oxides and insulators)

O 58.15: Poster

Wednesday, March 28, 2012, 18:15–21:45, Poster B

DFT Studies on the Adsorption of R,R-Tartaric Acid at Copper Surfaces — •Felix Hoffmann and Jörg Behler — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum

The adsorption of organic molecules at metal surfaces has a wide range of applications, e.g. in corrosion protection, surface functionalization and heterogeneous catalysis. Typically, the products in heterogeneous catalysis are a mixture of enantiomers, but there are some systems yielding an excess of one species. Such enantioselective processes at surfaces have received a lot of attention in recent years. An important aspect of these systems is the modification of the bare metal surface by chiral modifier molecules. An important model system for the formation of globally chiral phases at surfaces is the adsorption of R,R-tartaric acid at the Cu(110) surface. Using density-functional theory, we investigate the structural and energetic properties of a variety of phases. Further, the influence of surface defects on the adsorption energy is studied.