Ab initio study of small Au_nS, (n = 1-5), and Au_nS_2, (n = 1-4), clusters

摘要

The geometries of the lowest-lying isomers of Au_nS, (n = 1-5), and Au_nS_2, (n = 1-4), clusters are determined through a post Hartree-Fock second order perturbative Moller-Plesset method. A structural analysis of the most stable isomers shows that S atoms and S_2 dimers combine with very stable triangular and tetrahedral subunits of the Au_n clusters. Our results indicate that the gold-sulphur interaction is strong enough to modify the known growth pattern of bare gold clusters.