Systematic investigation of the structures and rearrangements of six-atom clusters bound by a model anisotropic potential

Abstract

We report a comprehensive survey of the potential-energy surface for six-atom clusters bound by a model anisotropic potential. Analysis of the minima, transition states and rearrangement mechanisms reveals a number of new processes. The variation of the energy barriers with the anisotropy parameter is reported for some of the rearrangements and explained using a packing parameter. We compare our results with structures known experimentally or calculated ab initio for six-atom clusters.