Journal of the Chemical Society - Faraday Transactions
Year:
1992
Volume:
88
Issue:
23
Page range:
3409-3417
Description
We present a study of small silicon clusters bound by the empirical potential-energy function of Li, Johnston and Murell (LJM). Analytic first and second derivatives of the potential are employed in molecular dynamics simulations and geometry optimizations 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 characterized for various clusters containing up to 50 atoms.
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