A Topological Method for Global Optimization of Clusters: Application to (TiO2)n (n=1-6)

被引：16
|
作者：
Tang, Lingli [1 ,2 ]
Sai, Linwei [1 ,2 ]
Zhao, Jijun [2 ,3 ,4 ]
Qiu, Ruifeng [1 ]
机构：
[1] Dalian Univ Technol, Sch Math Sci, Dalian 116024, Peoples R China
[2] Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China
[3] Huaiyin Normal Univ, Jiangsu Key Lab Chem Low Dimens Mat, Huaian 223300, Peoples R China
[4] Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2012年 / 33卷 / 02期
基金：
中国国家自然科学基金;
关键词：
TiO2; clusters; topological method; global optimization; low-energy structures; photoelectron spectra; ELECTRONIC-STRUCTURE; GAS-PHASE; BASIS-SET; TITANIUM; OXIDE; OXYGEN; STABILITY; MOLECULES; NANOSTRUCTURES; ATOMS;
D O I：
10.1002/jcc.21953
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A new topological method is presented to generate the isomer structures of compound clusters with well defined covalent bonds. This method, combined with density functional theory, has been used to perform global optimization of (TiO2)(n) (n = 16) clusters. Our comprehensive search not only reproduces all of the known lowest-energy structures reported in previous works but also reveals some new low-energy structures. Some energetically unfavorable motifs that induce energy penalties are obtained and discussed. Based on the ground state structures of the anionic (TiO2)(n). clusters, the electron affinities and photoelectron spectra are simulated and compared with available experimental data. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 33: 163-169, 2012
引用
收藏
页码：163 / 169
页数：7
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