Orientational ordering in solid C70: Predictions from computer simulation

Abstract

The low-pressure phases in solid C70 have been explored using constant-pressure molecular dynamics and an empirical intermolecular potential extrapolated from one that gives an excellent account of the properties of C60. On cooling the high-temperature rotator phase, we find a transition to a partially ordered phase with trigonal symmetry and then a second transition to a monoclinic structure. © 1992 The American Physical Society.