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

来源：

SURFACE SCIENCE | 2005年 / 587卷 / 1-2期

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

页码：50 / 54

页数：5

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