POTENTIAL ENERGY AS A PLUCKING CRITERION FOR LIQUID CLUSTER SIMULATIONS

Joseph D. Coppock, Benjamin T. Bomstad, David T. Huebner, Jacquelyn P. Strey and Brian G. Moore ()
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Joseph D. Coppock: Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA
Benjamin T. Bomstad: Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA
David T. Huebner: Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA
Jacquelyn P. Strey: Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA
Brian G. Moore: Chemistry Department, Augustana College (SD), 2001 S. Summit Ave., Sioux Falls, SD, 57197, USA

International Journal of Modern Physics C (IJMPC), 2008, vol. 19, issue 03, 509-521

Abstract: We have investigated the liquid state of atomic clusters interacting through a classical pair-wise Lennard–Jones 6–12 potential, using constant energy molecular dynamics simulations. For larger clusters(N ≳ 500–600atoms)desorption events are frequent and a cluster in the liquid state eventually always converts to a solid state. To study the cluster as it cools, one must isolate the central cluster from the desorbed atoms. In this paper, we investigate using the atomic potential energy as a very simple criterion for removing desorbed atoms from the simulation, and examine the spatial profile of atomic potential energy in various size liquid and solid clusters.

Keywords: Clusters; molecular dynamics; liquid; potential energy; 36.40.Ei; 61.20.Ja; 02.70.Ns (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1142/S0129183108012133

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