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Exploring Variation in the Structure of 13-Atom Alloy Clusters as a Function of Atom Size and Interaction Energies

✍ Scribed by Magaly Nieves; Ingrid M. Quintana; Gustavo E. López

Publisher: Elsevier Science
Year: 1997
Tongue: English
Weight: 226 KB
Volume: 55
Category: Article
ISSN: 0026-265X
DOI: 10.1006/mchj.1996.1419

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✦ Synopsis

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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