Atomic Structure of the Magic (ZnO)60 Cluster: First-Principles Prediction of a Sodalite Motif for ZnO Nanoclusters

被引：44

作者：

Wang, Baolin ^{[1
]}

Wang, Xiaoqiu ^{[2
]}

Zhao, Jijun ^{[3
,4
]}

机构：

[1] Yancheng Inst Technol, Dept Phys, Yancheng 224051, Jiangsu, Peoples R China

[2] Huaiyin Teachers Coll, Dept Phys, Huaiyin 223001, Jiangsu, Peoples R China

[3] Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China

[4] Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 13期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1021/jp908472h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：5741 / 5744

页数：4

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