Ab initio calculation of Ag monolayer adhesion on BaTiO3 (100) surfaces

被引：11

作者：

Cui, Jie ^{[1
]}

Zhang, Jian-Min ^{[1
]}

Xu, Ke-Wei ^{[2
]}

Ji, Vincent ^{[3
]}

Man, Zhen-Yong ^{[4
]}

机构：

[1] Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710062, Shaanxi, Peoples R China

[2] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China

[3] Univ Paris 11, ICMMO LEMHE, CNRS, UMR 8182, F-91405 Orsay, France

[4] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China

来源：

SURFACE & COATINGS TECHNOLOGY | 2008年 / 202卷 / 14期

关键词：

ab initio; films; adsorbate structure; metal-nonmetal contacts;

D O I：

10.1016/j.surfcoat.2007.11.035

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We use ab initio plane waves ultrasoft pseudopotential method to investigate monolayer of Ag deposited on the BaTiO3 (100) surface. Both BaO- and TiO2-terminated substrates are considered and the atomic configurations of Ag/BaTiO3 interface have been fully relaxed. It is found that the O site on TiO2-terminated surface is more favorable for Ag monolayer adsorption than the BaO site on BaO-tenninated surface. The main impetus for the stability of the preferred binding sites is the close proximity of Ag atoms to oxygen atoms. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：3284 / 3289

页数：6

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