First-principles study of the water structure on flat and stepped gold surfaces
First-principles study of the water structure on flat and stepped gold surfaces
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DOI：
10.1016/j.susc.2011.12.015
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发表时间：
2012-06-01
期刊：
影响因子：
1.9
通讯作者：
Gross, Axel
中科院分区：
文献类型：
--
作者：
Lin, Xiaohang;Gross, Axel
利用周期密度泛函理论（DFT）计算了平面和阶梯金-水界面的几何结构和电子性质。这项工作的动机是最近的电子能量损失谱研究[H]。Ibach,冲浪。Sci. 604(2010) 377]表明阶梯式Au（511）上的水层结构与Au（100）上的水层结构明显不同。基于从头算分子动力学模拟，测量光谱已被复制，并与水分子的几何排列联系起来。此外，我们发现水层的强极化有助于衬底水致功函数的变化。(C) 2011 Elsevier B.V.版权所有
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.