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

[11] Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon
De, Sandip
Willand, Alexander
Amsler, Maximilian
Pochet, Pascal
Genovese, Luigi
Goedecker, Stefan
[J]. PHYSICAL REVIEW LETTERS, 2011, 106 (22)
[12] The surface science of titanium dioxide
Diebold, U
[J]. SURFACE SCIENCE REPORTS, 2003, 48 (5-8) : 53 - 229
[13] Assessing the efficiency of first-principles basin-hopping sampling
Gehrke, Ralf
Reuter, Karsten
[J]. PHYSICAL REVIEW B, 2009, 79 (08):
[14] Photoelectron spectroscopy as a structural probe of intermediate size clusters
Guliamov, O
Kronik, L
Jackson, KA
[J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (20)
[15] Structure and stability of small TiO2 nanoparticles
Hamad, S
Catlow, CRA
Woodley, SM
Lago, S
Mejías, JA
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (33) : 15741 - 15748
[16] Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions
Havu, V.
Blum, V.
Havu, P.
Scheffler, M.
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 2009, 228 (22) : 8367 - 8379
[17] NEW METHOD FOR CALCULATING 1-PARTICLE GREENS FUNCTION WITH APPLICATION TO ELECTRON-GAS PROBLEM
HEDIN, L
[J]. PHYSICAL REVIEW, 1965, 139 (3A): : A796 - +
[18] ELECTRON CORRELATION IN SEMICONDUCTORS AND INSULATORS - BAND-GAPS AND QUASI-PARTICLE ENERGIES
HYBERTSEN, MS
LOUIE, SG
[J]. PHYSICAL REVIEW B, 1986, 34 (08): : 5390 - 5413
[19] Multiple isomers in the photoelectron spectra of small mono-niobium carbide clusters
Iordanov, Ivan
Sofo, Jorge O.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (18)
[20] Experimental and theoretical investigation of the electronic and geometrical structures of the Au32 cluster
Ji, M
Gu, X
Li, X
Gong, XG
Li, J
Wang, LS
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2005, 44 (43) : 7119 - 7123

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