First-principles study of the water structure on flat and stepped gold surfaces

被引：76

作者：

Lin, Xiaohang ^{[1
]}

Gross, Axel ^{[1
]}

机构：

[1] Univ Ulm, Inst Theoret Chem, D-89069 Ulm, Germany

来源：

SURFACE SCIENCE | 2012年 / 606卷 / 11-12期

关键词：

Water; Gold surfaces; Density functional theory calculations; Vibrational spectrum; Work function; Stepped surfaces; MOLECULAR-DYNAMICS SIMULATION; TOTAL-ENERGY CALCULATIONS; SOLID-SURFACES; LIQUID WATER; ADSORPTION; METAL; OVERLAYER; INTERFACE; MODELS;

D O I：

10.1016/j.susc.2011.12.015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：886 / 891

页数：6

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