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论文类型： 期刊论文

发表时间： 2012-01-15

发表刊物： JOURNAL OF COMPUTATIONAL CHEMISTRY

收录刊物： SCIE、EI、PubMed、Scopus

卷号： 33

期号： 2

页面范围： 163-169

ISSN号： 0192-8651

关键字： TiO2 clusters; topological method; global optimization; low-energy structures; photoelectron spectra

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