DFT study of Pt adsorption on low index SrTiO3 surfaces:: SrTiO3(100), SrTiO3(111) and SrTiO3(110)

被引：40

作者：

Asthagiri, A

Sholl, DS ^{[1
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA

[2] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA

来源：

SURFACE SCIENCE | 2005年 / 581卷 / 01期

基金：

美国国家科学基金会;

关键词：

density functional calculations; adhesion; strontium titanate; platinum; polar surfaces;

D O I：

10.1016/j.susc.2005.02.033

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：

Density Functional Theory has been used to determine the energetically preferred structures of submonolayer, monolayer, and multilayer Pt films on both ideal terminations of SrTiO3(100), SrTiO3(111), and SrTiO3(110). The strength of the resulting metal/metal oxide interfaces was characterized by the adsorption energy of the film and the film's work of separation. The two polar surfaces, SrTiO3(111) and SrTiO3(110), form significantly stronger interfaces than the non-polar SrTiO3(100) surface. Approximate criteria were applied to predict the growth mode of Pt on each surface. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：66 / 87

页数：22

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