Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 45: Solid / liquid interfaces I
O 45.4: Vortrag
Mittwoch, 28. März 2012, 11:15–11:30, A 060
First-principles study of the water structure on flat and stepped gold surfaces — •Xiaohang Lin and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm/Germany
The geometric structure and electronic properties of a water layer on flat and stepped gold surfaces have been addressed by periodic density functional theory (DFT) calculations. This work was motivated by a recent electron energy loss spectroscopy study [H. Ibach, Surf. Sci. 604 (2010) 377] indicating that the structure of a water layer on stepped Au(511) differs significantly from the one on Au(100). Based on ab initio molecular dynamics simulations, the measured spectra of H2O/Au(511) have been reproduced and linked to the geometric arrangement of the water molecules. Furthermore, the electronic structure has been analyzed yielding a strong polarization of the water layers.