Abstract
The lowest energy equilibrium structures for Lennard–Jones alloy clusters are obtained by means of simulated annealing techniques within the Langevin molecular dynamics formalism. By adjusting the sizes of and the interaction between like and unlike species in the potential energy functional form, the lowest energy equilibrium structure in the potential energy surface is located and identified by the amount of mixing present in the cluster. The results obtained suggest several basic rules that can be used to predict the structures of atomic alloy clusters.
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