title: Experimental and computational study of the Zn(n)S(n) and Zn(n)S(n)+ clusters.
abstract: Zinc sulfide clusters produced by direct laser ablation and analyzed in a time-of-flight mass-spectrometer, showed evidence that clusters composed of 3, 6, and 13 monomer units were ultrastable. The geometry and energies of neutral and positively charged Zn(n)S(n) clusters, up to n = 16, were obtained computationally at the B3LYP/6-311+G level of theory with the assistance of an algorithm to generate all possible structures having predefined constraints. Small neutral and positive clusters were found to have planar geometries, neutral three-dimensional clusters have the geometry of closed-cage polyhedra, and cationic three-dimensional clusters have structures with a pair of two-coordinated atoms. Physical properties of the clusters as a function of size are reported. The relative stability of the positive stoichiometric clusters provides a thermodynamic rationale for the experimental results.
authors.affiliation: Center for Nanomaterials Research and Department of Chemistry, Dartmouth College, Hanover, New Hampshire 03755.
authors.forename: Andrei
authors.initials: A
authors.lastname: Burnin
authors.forename: Edward
authors.initials: E
authors.lastname: Sanville
authors.forename: Joseph J
authors.initials: JJ
authors.lastname: BelBruno