Structural and electronic properties of Au on TiO2(110)

被引：125

作者：

Yang, ZX ^{[1
]}

Wu, RQ

Goodman, DW

机构：

[1] Calif State Univ Northridge, Dept Phys, Northridge, CA 91330 USA

[2] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.61.14066

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structure and electronic properties of 1-ML Au supported on TiO2(110) have been theoretically investigated using the full potential linearized augmented plane-wave method. Based on total-energy and atomic-force calculations, the preferential adsorption site for the Au adatom is predicted to be the atop site above the fivefold surface Ti atom, with a bond length of d(Au-Ti)=2.66 Angstrom and an adsorption energy of - 1.49 eV per adatom. The adsorption of Au enhances the binding energies of the valence bands and core levels of the surface Ti and O atoms, the An d bands are destabilized with metallic gap states appearing near the Fermi level. This au-substrate interaction leads to a more active Au site for the Au/TiO2(110) system compared to the Au(001) surface, in agreement with recent experimental observations.

引用

页码：14066 / 14071

页数：6

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