On-surface and sub-surface oxygen adsorption on Ag(210): Vibrational properties

被引:14
作者
Bonini, N [1 ]
Dal Corso, A
Kokalj, A
de Gironcoli, S
Baroni, S
机构
[1] Scuola Int Super Studi Avanzati, I-34014 Trieste, Italy
[2] INFM, DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy
[3] Jozef Stefan Inst, SI-1000 Ljubljana, Slovenia
关键词
density-functional calculations; silver; oxygen; stepped single crystal surfaces;
D O I
10.1016/j.susc.2005.04.051
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
In this work we investigate the vibrational properties of atomic oxygen on Ag(210) in a mixed on-surface + subsurface adsorption configuration using density-functional perturbation theory. In particular, we consider a geometry in which oxygen decorates the steps and an additional O species is located in an octahedral sub-surface site just below an Ag step atom. This structure presents a mode at 55 meV due to the coupled vibration of on-surface and sub-surface O species, which is close to that observed in HREEL spectra. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码:50 / 54
页数:5
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