Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach

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• 作者：Andi Cuko^a ; ^b ; Antoni Maci&agrave ; ^a ; Monica Calatayud^b ; ^c ; Stefan T. Bromley^a ; ^d ; ^{s.bromley@ub.edu}
• 关键词：Hydroyxlated silica ; Nanoclusters ; Global optimisation
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1102
• 期：Complete
• 页码：38-43
• 全文大小：1376 K
• 卷排序：1102

文摘

A new cascade global optimistation method is developed for hydroxylated cluster systems. New ground state candidate hydroxylated silica cluster isomers are reported for (SiO2)M·(H2O)N with sizes M = 6, 10 12. The optimal hydroxylated degree for our reported clusters is found to be consistent with a size dependent inverse power law proposed in previous work.