Structure and local-equilibrium thermodynamics of the c(2x2) reconstruction of rutile TiO2 (100)

被引：30

作者：

Warschkow, O. ^{[1
]}

Wang, Y. ^{[2
]}

Subramanian, A. ^{[2
]}

Asta, M. ^{[3
]}

Marks, L. D. ^{[2
]}

机构：

[1] Univ Sydney, Sch Phys, Sydney, NSW 2006, Australia

[2] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

[3] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 08期

关键词：

D O I：

10.1103/PhysRevLett.100.086102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We resolve the structure of a c(2 x 2) reconstruction of the rutile TiO(2) (100) surface using a combination of transmission electron diffraction, direct methods analysis, and density functional theory. The surface structure contains an ordered array of subsurface oxygen vacancies and is in local thermodynamic equilibrium with bulk TiO(2), but not the with oxygen gas-phase environment. The transition into a bulklike (1 x 1) reconstruction offers insights into the time-dependent local thermodynamics of TiO(2) surface reconstruction under global nonequilibrium conditions.

引用

页数：4

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