An ab initio study of α-Al2O3(0001):: the effects of exchange and correlation functionals

被引：54

作者：

Wander, A ^{[1
]}

Searle, B

Harrison, NM

机构：

[1] CLRC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

来源：

SURFACE SCIENCE | 2000年 / 458卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

ab initio quantum chemical methods and calculations; aluminium oxide; computer simulations; density functional calculations; insulating surfaces; low index single crystal surfaces; surface relaxation and reconstruction;

D O I：

10.1016/S0039-6028(00)00454-4

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：

The structure of the alpha-Al2O3(0001) surface has been the subject of a number of investigations which have yielded results that are both qualitatively and quantitatively different. Previous theoretical studies differ both in terms of the numerical approximations employed and the underlying treatment of electronic exchange and correlation. We have re-examined the surface structure using a variety of exchange-correlation functionals within the same numerical scheme. We find a suprisingly large variation in the predicted surface structure with the choice of functional. The computed geometries are consistent with all previous theoretical predictions and we have thus managed to unify these apparently disparate results. Nevertheless, the predicted structure is at variance with that deduced from experimental studies, particularly with respect to the contraction of the first-to-second interlayer distance. Possible reasons for this discrepancy are discussed. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：25 / 33

页数：9

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