Computational Evidence of Bubble ZnS Clusters

Energy minimized structures of (ZnS) n clusters, with n ranging from 10 to 47, have been generated using simulated annealing techniques based on interatomic potentials. The clusters have “bubble” like polyhedral structures, in which all of the atoms are three coordinated, rather than the densely packed bulklike structures. Density functional theory calculations also show that the bubble clusters are more stable than the bulklike clusters.