Article ID Journal Published Year Pages File Type
1661801 Surface and Coatings Technology 2008 6 Pages PDF
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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