The structure of the reduced rutile TiO2(100) 1 x 3 reconstruction

被引：23

作者：

Lindan, PJD ^{[1
]}

Harrison, NM

机构：

[1] Univ Kent, Dept Phys Sci, Canterbury CT2 7NR, Kent, England

[2] Daresbury Lab, Warrington WA4 4AD, Cheshire, England

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

来源：

SURFACE SCIENCE | 2001年 / 479卷 / 1-3期

关键词：

density functional calculations; surface relaxation and reconstruction; titanium oxide;

D O I：

10.1016/S0039-6028(01)01005-6

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 used first-principles simulations to determine the structure of the 1 x 3 reconstruction of the (1 0 0) surface of reduced rutile TiO2. We propose that two structures are viable, and we show that they are closely related through a notional adsorption mechanism. We compare our structures with experimental ones, and find that none of the latter corresponds closely to either of those we have calculated; some features of the experimental structures are shown to be unreasonable. Our results may also explain an intermediate structure observed in recent scanning tunneling microscopic studies. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：L375 / L381

页数：7

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