ZnS bubble clusters with onion-like structures

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.