C_(60)晶体中分子取向性的研究

A PRELIMINARY STUDY ON THE ORIENTATION OF C_(60) CLUSTERS IN CRYSTAL

本文用集团模型计算C_(60)晶体的结合能,考察晶体原胞中四个不等价分子之间的相对取向变化时晶体结合能的相应变化。认为低温下C_(60)晶体的有序化结构在能量上是不简并的,存在一个使能量最低的分子相对取向。

An eighty-seven molecule system is used to simulate the C(60) crystal. The binding energy of the system is calculated for various relative orientations of the C(60) molecules. It is found that the ground state is not a degenerate state with respect to the orientations between molecules. There is an energy minimum when the relative orientation of nearest neighbor C(60) molecules take an angle of 29°, which may refer to the ordered state of simple cubic phase at very low temperatures.