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O: Fachverband Oberflächenphysik
O 36: Poster Session II (Metals; Nanostructures at surfaces; Surface or interface magnetism; Spin-Orbit Interaction at Surfaces; Electron and spin dynamics; Surface dynamics; Methods; Theory and computation of electronic structure)
O 36.7: Poster
Tuesday, March 15, 2011, 18:30–22:00, P4
DFT studies on the adsorption of thiols at transition metal surfaces — •Porntip Seema, Jörg Behler, and Dominik Marx — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum
The interaction of sulfur-containing molecules with transition metal surfaces plays an important role for example in the poisoning of heterogeneous catalysts and the formation of self-assembled monolayers. A large number of theoretical and experimental studies has been carried out in recent years, but still several questions on the structures of these systems remain open. We present density-functional theory (DFT) calculations for the adsorption of several sulfur-containing species (e.g. S atoms, H2S, CH3SH) on Cu(111) and Ag(111) surfaces. Calculations have been carried out for a variety of adsorbate coverages, binding sites and surface models (slabs and clusters). We find that the order of the binding energies is S > SH > SCH3, with an increased binding energy at surface defects. In general, the sulfur-metal interaction is stronger for Cu(111) than for Ag(111).