Modeling the orientational ordering transition in solid C₆₀

Abstract

We propose a new intermolecular potential for C60 molecules that not only reproduces the correct low-temperature structure but also correlates a wide range of experimental properties including the molecular reorientational time in the room temperature rotator phase, the volume change at the orientational ordering transition, and the librational frequencies in the low-temperature phase. © 1992 American Chemical Society.