Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (06): 537-541.doi: 10.3866/PKU.WHXB19970611

• ARTICLE • Previous Articles     Next Articles

Study on the Rotational Barriers of C60 Molecule in Crystal at Room Temperature

Liu Feng-Ling   

  1. Department of Chemistry,Shandong Normal University,Jinan 250014
  • Received:1996-10-31 Revised:1997-01-16 Published:1997-06-15
  • Contact: Liu Feng-Ling


Rotation of C60 molecule in C60 crystal was studied by using the L-J potential, the rotational barriers on six different rotational axes have been obtained. Since C60 molecule in the crystal rotates with a high speed, the interaction potential of the rotational molecule with other C60 molecules was considered as the average of the latter being distribute on the sphere of the rotating molecule. In the computational process, the nearest -neighbor interactions and the second nearest-neighbor interactions have been considered. The results show that the second nearest -neighbor interactions have neglected influence on the rotational barriers.

Key words: The crystal of C60, Rotational barrier, L-J potential