Determination of melting of water clusters using density functional theory

Abstract

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.

Keywords:

• Water clusters
• Density functional theory
• Phase transitions
• Molecular dynamics simulation

Acknowledgement

We acknowledge the support by the Deutsche Forschungsgemeinschaft (Graduate College “Structure and Dynamics of Heterogeneous Systems”).