Thermodynamics of small clusters of atoms: A molecular dynamics simulation

W. Damgaard Kristensen, E. J. Jensen, Rodney M J Cotterill

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The thermodynamic properties of clusters containing 55, 135, and 429 atoms have been calculated using the molecular dynamics method. Structural and vibrational properties of the clusters were examined at different temperatures in both the solid and the liquid phase. The nature of the melting transition was investigated, and a number of properties, such as melting temperature, latent heat of melting, and premelting phenomena, were found to vary with cluster size. These properties were also found to depend on the structure of the solid phase. In this phase the configuration of lowest free energy was found to be icosahedral in the 55-atom system and face centered cubic for the two larger systems. ©1974 American Institute of Physics
Original languageEnglish
JournalJournal of Chemical Physics
Issue number11
Pages (from-to)4161-4169
Publication statusPublished - 1974

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Copyright (1974) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

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