Regensburg 2010 – scientific programme

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O: Fachverband Oberflächenphysik

O 59: Poster Session II (Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: arrays; Nanostructures at surfaces: Wires, tubes; Nanostructures at surfaces: Other; Plasmonics and nanooptics; Metal substrates: Epitaxy and growth; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsoprtion of organic / bio molecules; Metal substrates: Adsoprtion of inorganic molecules; Metal substrates: Adsoprtion of O and/or H; Metal substrates: Clean surfaces; Density functional theory and beyond for real materials)

O 59.96: Poster

Wednesday, March 24, 2010, 17:45–20:30, Poster B1

DFT Studies on the Interaction of Sulfur with Transition Metal Surfaces — •Porntip Seema, Jörg Behler, and Dominik Marx — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany

The interaction of sulfur atoms with transition metal surfaces plays an important role for example in the poisoning of heterogeneous catalysts and the formation of self-assembled monolayers of thiolates. In the present work, the sulfur adsorption on Cu(111), Ag(111) and Au(111) surfaces has been studied within the framework of density-functional theory (DFT). Calculations have been carried out for a variety of adsorbate phases, and the sulfur binding sites and binding energies have been investigated systematically as a function of coverage at ideal surfaces as well as at defects. We find that the order of the adsorption energies of the sulfur atoms on the different defect-free metal slabs is Cu(111) > Ag(111) > Au(111). This result is independent of the coverage of the surface.