Hits:

Indexed by:期刊论文

Date of Publication:2010-04-08

Journal:JOURNAL OF PHYSICAL CHEMISTRY C

Included Journals:SCIE、EI、Scopus

Volume:114

Issue:13

Page Number:5741-5744

ISSN No.:1932-7447

Abstract: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.