Electronic excitation in atomic adsorption on metals: A comparison of ab initio and model calculations

被引：22
作者：
Bird, D. M. [1 ]
Mizielinski, M. S. [1 ]
Lindenblatt, M. [2 ]
Pehlke, E. [2 ]
机构：
[1] Univ Bath, Dept Phys, Bath BA2 7AY, Avon, England
[2] Univ Kiel, Inst Theoret Phys & Astrophys, D-24098 Kiel, Germany
来源：
SURFACE SCIENCE | 2008年 / 602卷 / 06期
基金：
英国工程与自然科学研究理事会;
关键词：
excitation spectra calculations; chemisorption; energy dissipation; time-dependent density functional theory; electron-hole pairs;
D O I：
10.1016/j.susc.2008.01.026
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：
Results of calculations using time-dependent density functional theory and an analytic solution of the mean-field Newns-Anderson model are compared for the spectrum of electronic excitations generated by the adsorption of H-atoms on the Al(111) surface. It is shown that the main features of the spectra as a function of the incident energy of the H atoms are similar, but some details are not in quantitative agreement. (c) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：1212 / 1216
页数：5
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