화학공학소재연구정보센터
Journal of Chemical Physics, Vol.103, No.3, 1106-1108, 1995
Simulation of C-60 Through the Plastic Transition-Temperatures
An interaction model is presented that accounts for the phase transitions in a crystalline C-60 at 90 and 250 K. This was obtained by a molecular dynamics simulation of the C-60 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.