A Topological method for global optimiza
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Lingli Tang; Linwei Sai; Jijun Zhao; Ruifeng Qiu
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Article
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2011
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John Wiley and Sons
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English
β 557 KB
## Abstract 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 (TiO~2~)__~n~__ (__n__ = 1β6) clusters. Our comprehensive