A comparison of interatomic potentials for rare gas nanoaggregates

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 Ar5 and Ar6 are discussed through a comparison of the Pirani et al. potentials with those of Lennard-Jones.