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O: Fachverband Oberflächenphysik

O 52: Organic/bio Molecules on Metal Surfaces V

O 52.12: Vortrag

Mittwoch, 13. März 2013, 18:45–19:00, H38

DFT Studies on the Adsorption of Atomic Sulfur and Methanethiolate at the Cu(111) Surface — •Porntip Seema, Jörg Behler, and Dominik Marx — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum

Density-functional theory (DFT) calculations have been employed to study the adsorption of atomic sulfur and methanethiolate at the Cu(111) surface. A large number of surface models has been investigated considering a variety of adsorbate phases, binding sites and surface coverages. The results show that the adsorption of atomic sulfur and methanethiolate gives rise to surface reconstructions. The most preferable phase for atomic sulfur contains three sulfur atoms in the unit cell and three copper atoms in the reconstructed layer. For methanethiolate, several similar local minima exist differing in the positions of copper atoms in the reconstructed layer and these calculated structures deviate from the perfect fourfold Cu-S coordination observed in STM. Furthermore, modifying the chemical composition of the relaxed layer, e.g. by adding another copper atom, yields structures of comparable stability.