Molecular dynamics studies of phase transition of KI clusters

Structural, energetic, and dynamics aspects of phase transitions of several KI clusters have been analyzed by molecular dynamics simulations. Born-May er-Huggins potential function was employed to reproduce melting and freezin g when clusters are heated and cooled. Various diagnostic methods were appl ied to molecular dynamics simulations of heating and cooling stages includi ng caloric curves, the Lindemann index, diffusion coefficients, and pair-co rrelation functions. Results demonstrate clusters of salt behave very diffe rently from clusters of nonpolar molecule and melting temperatures decrease d approximately linearly with the reciprocal of cluster radius, as expected according to conventional, attractive Reiss, Mirabel, and Whetten model. T he melting temperature of bulk KI obtained by extrapolation is close to the experiment. (C) 2001 Elsevier Science B.V. All rights reserved.