物理化学学报 >> 1997, Vol. 13 >> Issue (06): 537-541.doi: 10.3866/PKU.WHXB19970611

研究论文 上一篇    下一篇

常温下C60晶体中分子旋转势垒的研究

刘奉岭   

  1. 山东师范大学化学系，济南 250014
  • 收稿日期:1996-10-31 修回日期:1997-01-16 发布日期:1997-06-15
  • 通讯作者: 刘奉岭

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

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摘要：

采用L-J加和势对晶体中C(60)分子的旋转进行了研究，求得了对六种不同旋转轴的旋转势垒. 由于常温下C(60)晶体中分子在高速旋转，计算过程中除所研究的旋转分子接实际结构处理外，其它分子对旋转分子的相互作用按原子均匀分布在C(60)球面上处理. 计算过程中除了考虑晶体中最近邻分子之间的相互作用外，对次近邻分子之间的相互作用本文也进行了考虑. 次近邻分子之间的相互作用对旋转势垒影响很小.

关键词: C60晶体, 旋转势垒, Lennard-Jones势

Abstract:

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