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Structure and dynamics of the missing-row reconstruction on O/Cu(001) and O/Ag(001)

被引：16
作者：
Bonini, N.
Kokalj, A.
Dal Corso, A.
de Gironcoli, S.
Baroni, S.
机构：
[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA
[2] Scuola Int Super Studi Avanzati, I-34014 Trieste, Italy
[3] INFM, Democritos Natl Simulat Ctr, I-34014 Trieste, Italy
[4] Jozef Stefan Inst, SI-1000 Ljubljana, Slovenia
来源：
SURFACE SCIENCE | 2006年 / 600卷 / 23期
关键词：
density functional calculations; copper; silver; oxygen;
D O I：
10.1016/j.susc.2006.08.031
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：
The geometry and the vibrational properties of (2 root 2 x root 2) missing row reconstructed O/Cu(001) and O/Ag(001) surfaces are investigated by means of density functional theory and density functional perturbation theory, using the local density and the generalized-gradient approximations. Our results predict very similar structural and vibrational properties for the two reconstructed surfaces. In the case of copper our calculations reproduce quite accurately the experimental results, while for the missing row reconstructed O/Ag(001) surface the agreement between theory and experiment is less satisfactory. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：5074 / 5079
页数：6
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