DETERMINATION OF MELTING OF WATER CLUSTERS USING DENSITY FUNCTIONAL THEORY

We determined the phase transition of a few selected clusters of water from molecular dynamics simulation by applying a density functional based tight-binding code. An attempt is made to correlate the findings with calculations done with a model classical pairwise additive potential. We used the criteria of change in the slope of the calorific curve along with the Lindemann’s criterion of melting of a solid to determine the melting temperature. Our results for these clusters show a non-linear behaviour in transition temperature with the cluster size comparable with results obtained with the model potential