Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2010-04-08

Journal: JOURNAL OF PHYSICAL CHEMISTRY C

Included Journals: Scopus、EI、SCIE

Volume: 114

Issue: 13

Page Number: 5741-5744

ISSN: 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.