Journal
SURFACE SCIENCE
Volume 606, Issue 11-12, Pages 886-891Publisher
ELSEVIER
DOI: 10.1016/j.susc.2011.12.015
Keywords
Water; Gold surfaces; Density functional theory calculations; Vibrational spectrum; Work function; Stepped surfaces
Categories
Funding
- Baden-Wurttemberg-Stiftung tugh the network Functional Nanostructures
- German Ministry of Education and Science (BMBF)
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The geometric structure and electronic properties of flat and stepped gold-water interfaces 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 have been reproduced and linked to the geometric arrangement of the water molecules. Furthermore, we find a strong polarization of the water layers which contributes to the water-induced work function change of the substrate. (C) 2011 Elsevier B.V. All rights reserved.
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