Assignment of the (1 x 2) surface of rutile TiO2(110) from first principles -: art. no. 035421

被引：21

作者：

Elliott, SD

Bates, SP

机构：

[1] Univ Dublin Trinity Coll, Dept Chem, Dublin 2, Ireland

[2] Univ Edinburgh, Dept Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland

来源：

PHYSICAL REVIEW B | 2003年 / 67卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.67.035421

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The (1x2) reconstruction of rutile TiO2 (110) is assigned as the "added row" +Ti2O3 structure of Onishi and Iwasawa [Surf. Sci. 313, L783 (1994)]. First principles calculations provide quantitative evidence that this is the most stable surface of the reduced crystal in vacuum. Simulated scanning tunneling microscopy (STM) images of all the candidate structures show that only this added row +Ti2O3 matches experimental STM and atomic force microscopy in its double-row structure, registry, and corrugation.

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页数：5

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