A theoretical study on size-dependent properties of rock-salt ZnS clusters

Abstract

We present the results of our theoretical calculation on structural, electronic and optical properties of rock-salt ZnnSn clusters as a function of size of the clusters. We have focused on the variation of Mulliken populations, electronic energy levels, band gap and stability as a function of size for rock-salt derived ZnS clusters. We have also compared the structural and electronic properties of rock-salt derived clusters with those of zinc-blende and wurtzite clusters, previously studied