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发布时间：2019-03-09

论文类型：期刊论文

发表时间：2010-04-08

发表刊物：JOURNAL OF PHYSICAL CHEMISTRY C

收录刊物：Scopus、EI、SCIE

卷号：114

期号：13

页面范围：5741-5744

ISSN号：1932-7447

摘要：Very recently, mass spectroscopy of ZnO clusters revealed a hitherto unknown (ZnO)(60) magic-number cluster with exceptional stability. Using first-principles approaches, we searched the most stable structures of medium-size (ZnO)(n) clusters by considering several possible structural motifs. Instead of the previously nominated nested cage for (ZnO)(60), we found a sodalite structure via coalescence of (ZnO)(12) cages, which was predicted to be a metastable phase in bulk ZnO solid. Due to the smaller influence of surface reconstruction, this socialite motif is very competitive for larger (ZnO)(n) clusters up to n = 96.