THE CONDENSED PHASES OF CARBORANES

An atom-atom Lennard-Jones (LJ) model for the intermolecular potential of carborane molecules (B10C2H12) is developed and used in a series o f classical constant-pressure molecular dynamics simulations of p-, m- and o-carborane crystals, at several temperatures and zero pressure. The potential model reproduces many structural and dynamical propertie s of these crystals, in particular the high temperature orientationall y disordered plastic phase common to the three compounds. This work st resses the need of further experimental data to improve the potential model. (C) 1996 American Institute of Physics.