ZnS bubble clusters with onion-like structures.
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.
Spanó
Eleonora
E
Universita' dell'Insubria, Dipartimento di Scienze Chimiche, Fisiche e Matematiche, Como, Italy.
Hamad
Said
S
Catlow
C Richard A
CR