Simulation of C60 through the plastic transition temperatures

Abstract

An interaction model is presented that accounts for the phase transitions in a crystalline C60 at 90 and 250 K. This was obtained by a molecular dynamics simulation of the C60 crystal. These transitions are used as indirect evidence of the appropriateness of the charge distribution. Additional support of the proposed charge distribution comes from the agreement of multipole energies with theoretical considerations. © 1995 American Institute of Physics.