ZnS bubble clusters with onion-like structures

Literature Information

Publication Date 2004-02-27
DOI 10.1039/B314104G
Impact Factor 6.222
Authors

Eleonora Spanó, Said Hamad, C. Richard A. Catlow


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Abstract

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.

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