ZnS bubble clusters with onion-like structures

被引:46
作者
Spanó, E
Hamad, S
Catlow, CRA
机构
[1] UCL Royal Inst Great Britain, Davy Faraday Res Lab, London W1 4BS, England
[2] Univ Insubria, Dipartimento Sci Chim Fis & Matemat, I-22100 Como, Italy
关键词
D O I
10.1039/b314104g
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Following recent studies which showed that the most stable structures for (ZnS)(n) clusters (n = 10-47) are the so-called "bubble clusters", in which all the atoms are three-coordinated, we have used simulated annealing techniques to find the most stable structure for a larger cluster, (ZnS)(60). We find an onion-like structure, with one small cluster enclosed inside a bigger one. The inner cluster has the structure of a sodalite cage. Bonding between the inner and the outer clusters creates a network of four-coordinated atoms.
引用
收藏
页码:864 / 865
页数:2
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