MOLECULAR DYNAMICS SIMULATIONS OF PREFERRED ORIENTATIONS IN THE HIGH TEMPERATURE PHASE OF C60

Abstract

Molecular dynamics simulations of the high temperature phase of C60 have been performed for different intermolecular potentials proposed previously for the intermolecular interactions in solid C60, i.e. the van der Waals (vdW) potential and two different bond charge models. In contrast to what has been previously inferred from a mean-field theory, bond charges do lead to a much better reproduction of the experimental results, including the preferred orientations of the C60 molecule, than the vdW potential.