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Issue 23, 1992
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Structures and rearrangements of model silicon clusters

Abstract

We present a study of small silicon clusters bound by the empirical potential-energy function of Li, Johnston and Murrell (LJM). Analytic first and second derivatives of the potential are employed in molecular dynamics simulations and geometry optimisations of both minima and transition states. Frequency analyses of all the resulting stationary points enable us to define the topology of the potential-energy surfaces, and rearrangement mechanisms are characterised for various clusters containing up to 50 atoms.

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Article type: Paper
DOI: 10.1039/FT9928803409
Citation: J. Chem. Soc., Faraday Trans., 1992,88, 3409-3417
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    Structures and rearrangements of model silicon clusters

    D. J. Wales and M. C. Waterworth, J. Chem. Soc., Faraday Trans., 1992, 88, 3409
    DOI: 10.1039/FT9928803409

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