We present the results of our theoretical calculations on structural and electronic properties of ligand-free Zn(n)S(n) [with n ranging from 4 to 104 (0.8-2.0-nm diameter)] clusters as a function of size of the clusters. We have optimized the structure whereby our initial structures are spherical parts of either zinc-blende or wurtzite structure. We have also considered some hollow bubblelike structures. The calculations are performed by using a parametrized linear combination of atomic orbitals-density-functional theory-local-density approximation-tight-binding method. We have focused on the variation of radial distribution function, Mulliken populations, electronic energy levels, band gap, and stability as a function of size for both zinc-blende and wurtzite-derived ZnS clusters. We have also reported the results of some nonstoichiometric Zn(m)S(n) (with m+n=47, 99, 177) clusters of zinc-blende modification.

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We present the results of our theoretical calculations on structural and electronic properties of hollow Zn n S n clusters as a function of the size of the clusters. Our results include the variation of radial distribution, Mulliken population, electronic energy levels, and band gap as a function of size for both single-layer and double-layer hollow ZnS nanoclusters. The band gap of both single- and double-layer hollow clusters passes through a minimum when studied as a function of the size of the cluster. We have also found that clusters with symmetric charge distribution have higher band-gap values compared to clusters with asymmetric charge distribution. We also compared the properties of the hollow clusters with those of bulk-like clusters.

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