常温下C_(60)晶体中分子旋转势垒的研究

Study on the Rotational Barriers of C_(60) Molecule in Crystal at Room Temperature

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．欢近邻分子之间的相互作用对旋转势垒影响很小．

Rotation of C60 nlolecule in Coo 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 sec-ond nearest-neighbor interactions have been considered. The results show that the second nearest -neighbor interactions have neglected influence on the rotational barriers.