A comparison of interatomic potentials for rare gas nanoaggregates

Abstract

Rare-gas clusters are usually modeled by Lennard–Jones pairwise potential energy functions. A more realistic representation of the rare-gas pair interaction is given by the benchmark Aziz HFD type potentials, of high computational cost for large scale molecular simulations. Here we compare Lennard–Jones and HFD potentials with that obtained from a generalization of the Lennard–Jones potential, recently presented by Pirani et al. Parameters are given for the two-body interaction for all dimers and structural properties of Ar 5 and Ar 6 are discussed through a comparison of the Pirani et al. potentials with those of Lennard–Jones.