TITLE

A computational study of 13-atom Ne-Ar cluster heat capacities

AUTHOR(S)
Frantz, D. D.
PUB. DATE
August 1997
SOURCE
Journal of Chemical Physics;8/8/1997, Vol. 107 Issue 6, p1992
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ne13-nArn clusters (0≤n≤13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials. The J-walking (or jump-walking) method was used to overcome systematic errors due to quasiergodicity. Substantial discrepancies between the J-walking results and those obtained using standard Metropolis methods were found. Results obtained using the atom-exchange method, another Monte Carlo variant for multi-component systems, also did not compare well with the J-walker results. Quench studies were done to investigate the clusters’ potential energy surfaces. Only those Ne-Ar clusters consisting predominately of either one or the other component had lowest energy isomers having the icosahedral-like symmetry typical of homogeneous 13-atom rare gas clusters; non-icosahedral structures dominated the lowest-energy isomers for the other clusters. This resulted in heat capacity curves that were very much different than that of their homogeneous counterpart. Evidence for coexistence behavior different than that seen in homogenous clusters is also presented. © 1997 American Institute of Physics.
ACCESSION #
33899280

 

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