Parallel tempering simulations of the 13-center Lennard-Jones dipole-dipole cluster (μD=→0.5a.u.)

Abstract

We investigate the thermodynamic behavior of the thirteen center uniform Lennard-Jones dipole-dipole cluster [(LJDD)(13)] for a wide range of dipole moment strengths. We find a relatively wide range of potential parameters where solid-solid coexistence manifests itself. Using structural characterization methods we determine the shape of the few isomers that contribute to the solid-solid coexistence region. The thermal distributions of the size of the net dipole moment are broad even at the coldest temperatures of the simulation where the (LJDD)(13) cluster is solid.