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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： SCIE、EI、Scopus

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.