Berlin 2012 – scientific programme
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O: Fachverband Oberflächenphysik
O 29: Metal substrates: Adsorption of organic / bio molecules II
O 29.10: Talk
Tuesday, March 27, 2012, 12:45–13:00, MA 043
DFT Studies on the Adsorption of Alkanethiolates at Coinage Metal Surfaces — •Porntip Seema, Jörg Behler, and Dominik Marx — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum
A large number of theoretical and experimental studies has been carried out to determine the structures and the properties of sulfur-containing molecules adsorbed on coinage metal surfaces, but still several questions remain open. We present density-functional theory calculations for the adsorption of alkanethiolates (CH3(CH2)nS-) adsorbed on Cu(111), Ag(111) and Au(111). Calculations have been performed for a variety of adsorbate coverages, binding sites and surface models. We find that the sulfur-metal interaction is stronger for Cu(111) than for Ag(111) and Au(111), with an increased binding strength at surface defects. Moreover, the experimentally suggested models consisting of c(4×2) with Au adatoms, (√7×√7)R19.1∘ and pseudo-(100) for Au(111), Ag(111) and Cu(111), respectively, have been studied.