ATOMISTIC SIMULATIONS AND ELECTRONIC-STRUCTURE OF TIO2(100) SURFACES

被引：19

作者：

OLIVER, PM

PARKER, SC

PURTON, J

BULLETT, DW

机构：

[1] UNIV BATH, SCH CHEM, BATH BA2 7AY, AVON, ENGLAND

[2] UNIV BATH, SCH PHYS, BATH BA2 7AY, AVON, ENGLAND

来源：

SURFACE SCIENCE | 1994年 / 307卷 / 1 -3 pt B期

关键词：

D O I：

10.1016/0039-6028(94)91564-4

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：

We have combined classical simulation techniques and tight binding electronic structure calculations to study the (100) surface reconstruction of TiO2 (rutile). The unreconstructed 1 X 1 surface was determined to be the most stable surface with respect to the microfacet model. However, on annealing the reduced microfacet model is expected to be the most stable at very low oxygen partial pressures.

引用

页码：1200 / 1205

页数：6

共 19 条

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