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)
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 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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