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.
A comparison of interatomic potentials for rare gas nanoaggregates
LOMBARDI, Andrea;PALAZZETTI, FEDERICO
2008
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.File in questo prodotto:
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