Thermodynamics of small clusters of atoms: A molecular dynamics simulation

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

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Abstract

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
Volume60
Issue number11
Pages (from-to)4161-4169
ISSN0021-9606
DOIs
Publication statusPublished - 1974

Bibliographical note

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.

Cite this

Damgaard Kristensen, W., Jensen, E. J., & Cotterill, R. M. J. (1974). Thermodynamics of small clusters of atoms: A molecular dynamics simulation. Journal of Chemical Physics, 60(11), 4161-4169. https://doi.org/10.1063/1.1680883
Damgaard Kristensen, W. ; Jensen, E. J. ; Cotterill, Rodney M J. / Thermodynamics of small clusters of atoms: A molecular dynamics simulation. In: Journal of Chemical Physics. 1974 ; Vol. 60, No. 11. pp. 4161-4169.
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Damgaard Kristensen, W, Jensen, EJ & Cotterill, RMJ 1974, 'Thermodynamics of small clusters of atoms: A molecular dynamics simulation', Journal of Chemical Physics, vol. 60, no. 11, pp. 4161-4169. https://doi.org/10.1063/1.1680883

Thermodynamics of small clusters of atoms: A molecular dynamics simulation. / Damgaard Kristensen, W.; Jensen, E. J.; Cotterill, Rodney M J.

In: Journal of Chemical Physics, Vol. 60, No. 11, 1974, p. 4161-4169.

Research output: Contribution to journalJournal articleResearchpeer-review

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T1 - Thermodynamics of small clusters of atoms: A molecular dynamics simulation

AU - Damgaard Kristensen, W.

AU - Jensen, E. J.

AU - Cotterill, Rodney M J

N1 - 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.

PY - 1974

Y1 - 1974

N2 - 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

AB - 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

U2 - 10.1063/1.1680883

DO - 10.1063/1.1680883

M3 - Journal article

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SP - 4161

EP - 4169

JO - Journal of Chemical Physics

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