Systematic Investigation of the Structures and Rearrangements of Six-Atom Clusters bound by a Model Anisotropic Potential

Jonathan P. K. Doye and David J. Wales

J. Chem. Soc., Far. Trans. 88, 3295-3304 (1992)


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 barries 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.

The full paper is available from the PCCP online
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