Structure Selection Based on High Vertical Electron Affinity for TiO2 Clusters

被引：49

作者：

Marom, Noa ^{[1
]}

Kim, Minjung ^{[1
,2
]}

Chelikowsky, James R. ^{[1
,2
,3
]}

机构：

[1] Univ Texas Austin, Ctr Computat Mat, Inst Computat Engn & Sci, Austin, TX 78712 USA

[2] Univ Texas Austin, Dept Chem Engn, Austin, TX 78712 USA

[3] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 10期

基金：

美国国家科学基金会;

关键词：

METAL OXIDE CLUSTERS; PHOTOELECTRON-SPECTROSCOPY; SURFACE SCIENCE; (TIO2)(N); STABILITY; TRANSITION;

D O I：

10.1103/PhysRevLett.108.106801

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study the structure and electronic properties of (TiO2)(2-10) clusters by using basin hopping based on density functional theory, combined with many-body perturbation theory. We show that in photoemission experiments performed on anions isomers with high electron affinity are selectively observed rather than those with the lowest energy. These isomers possess a highly reactive Ti3+ site. The selectivity for highly reactive clusters may be exploited for applications in catalysis.

引用

页数：4

共 43 条

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