Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1661801 | Surface and Coatings Technology | 2008 | 6 Pages |
Abstract
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-terminated surface. The main impetus for the stability of the preferred binding sites is the close proximity of Ag atoms to oxygen atoms.
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Authors
Jie Cui, Jian-Min Zhang, Ke-Wei Xu, Vincent Ji, Zhen-Yong Man,