Modelling of oxide surfaces

被引：27

作者：

Gillan, MJ ^{[1
]}

Kantorovich, LN ^{[1
]}

Lindan, PJD ^{[1
]}

机构：

[1] CLRC DARESBURY LAB, DEPT COMPUTAT & INFORM, WARRINGTON WA4 4AD, CHESHIRE, ENGLAND

来源：

CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE | 1996年 / 1卷 / 06期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S1359-0286(96)80108-2

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio methods have led to very rapid recent progress in the modelling of oxide surfaces. They have made important contributions to knowledge of three areas: equilibrium surface structure; the energetics and structures associated with oxidation and reduction; and the energetics of adsorption and dissociation of simple molecules such as H2O and HCOOH.

引用

页码：820 / 826

页数：7

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