期刊
SURFACE SCIENCE
卷 601, 期 23, 页码 5595-5604出版社
ELSEVIER
DOI: 10.1016/j.susc.2007.09.054
关键词
angle resolved photoemission; Surface electronic phenomena (work function, surface potential, surface state, etc.); density functional calculations; gold; noble gases; low index single crystal surfaces; solid-gas interfaces
We present a combined experimental (angle resolved photoemission: ARUPS) and theoretical study of the Shockley-type surface state in the L-gap of the (111)-face of Au covered with one monolayer of Ar. As known also from other systems consisting of rare-gas monolayers on noble metal (111) surfaces, the adsorbed rare-gas shifts the Shockley-state towards the Fermi level and increases the spin-orbit splitting, whereas the effective band mass remains unchanged. We analyze the observed changes by a comparison with ab initio slab-layer calculations based on the density functional theory (DFT), both within the local density approximation (LDA) and the generalized gradient approximation (GGA). Although the attractive van der Waals interaction between rare-gas and substrate is not properly considered in DFT there are considerable hybridization effects which allow to describe such weakly bound adsorbates quantitatively. We show to what extent the various DFT calculations correspond to the experimental results. Furthermore, we discuss the importance of lattice relaxation and the exact absorption position into the calculations. (c) 2007 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据