A computational study of 13-atom Ar–Kr cluster heat capacities

Frantz, D. D.
December 1996
Journal of Chemical Physics;12/8/1996, Vol. 105 Issue 22, p10030
Academic Journal
Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ar13-nKrn clusters (0≤n≤13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials. J-walking (or jump-walking) was used to overcome convergence difficulties due to quasiergodicity present in the solid–liquid transition regions, as well as in the very low temperature regions where heat capacity anomalies arising from permutational isomers were observed. Substantial discrepancies between the J-walking results and the results obtained using standard Metropolis Monte Carlo methods were found. Results obtained using the atom-exchange method, another Monte Carlo variant designed for multicomponent systems, were mostly similar to the J-walker results. Quench studies were also done to investigate the clusters’ potential energy surfaces; in each case, the lowest energy isomer had an icosahedral-like symmetry typical of homogeneous 13-atom rare gas clusters, with an Ar atom being the central atom. © 1996 American Institute of Physics.


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