MOLECULAR-DYNAMICS SIMULATIONS OF SOLID BUCKMINSTERFULLERENES

The results of constant-pressure molecular dynamics (MD) calculations are presented for face-centered-cubic solid buck-minsterfullerene based on an atom-atom intermolecular potential acting between rigid C60 molecules. At room temperature, potential parameters fitted to the c-axis compressibility of graphite yield a lattice constant in agreement with the measured value. The molecular dynamics trajectories are analyzed to obtain estimates of the reorientational relaxation time and the lattice vibrational frequency distribution. Below 200 K, orientational freezing is observed on the MD time scale.