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Issue 22, 1992
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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.

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Article type: Paper
DOI: 10.1039/FT9928803295
Citation: J. Chem. Soc., Faraday Trans., 1992,88, 3295-3304
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    Systematic investigation of the structures and rearrangements of six-atom clusters bound by a model anisotropic potential

    J. P. K. Doye and D. J. Wales, J. Chem. Soc., Faraday Trans., 1992, 88, 3295
    DOI: 10.1039/FT9928803295

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