J. Iran. Chem. Soc., Vol. 7, Supp. 1 July 2010, pp.S28~S33.

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Phase Change of Lennard-Jones Nano Clusters Containing Non Magic Numbers

A. Nasehzadeh * and N. Etminan

Department of Chemistry, Shahid Bahonar University, Kerman 76175, Iran

Phase changes of Lennard-Jones clusters containing 4N3 (N = 1-20) identical atoms in terms of solid and liquid phase-like forms have been studied by performing molecular dynamics (MD) simulation at sharply-bounded range of temperatures between freezing temperature (Tf) and melting temperature (Tm) and at constant pressure. The small differences between the free energies of clusters in different phase-like forms and also the non-rigidity of the cluster (0 ≤ γ ≤ 1) as an order-parameter, which characterizes the phase transition, have been calculated. Plots of the free energy of phase change versus the non-rigidity indicate that the free energy is a continuous function of the non-rigidity and also different crystalline-like cores with different free energies correspond to the same non-rigidity factor at any given temperature.

Keywords: Phase change, Solid like, Liquid-like, Nano-clusters, Non-rigidity factor, Molecular dynamics simulation

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