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分析八面体空隙中心碱金属的相互作用势能，研究碱金属沿[111]、[110]和[100]三个不同方向移动时，势能的变化情况，结果表明，对于K3C60晶体，K+离子在三个不同方向上都存在非中心平衡位置，而且在三个不同方向上，非中心平衡位置相对中心的偏移量不同，在[111]轴上为0.98■，在［110］轴方向上为0.78■,[100]方向上为0．56■,在[111]轴方向的非中心的势能是最小值，为-508．59meV通过对计算结果的分析，认为非中心平衡位置的出现应归因于短程相互作用，其中与C60的相互作用是最主要的，其势能最低点对应的位置不在中心；三个不同方向的非中心平衡位置偏离中心距离不同，是因为与之对应晶面上的C60面密度不同．
The potential energy of the interaction of alkali metals in the center of the octahedral void was analyzed to investigate the potential energy changes of the alkali metals in three different directions of [111], [110] and [100]. The results show that for K3C60 crystals, There are non-central equilibrium positions in different directions, and the offsets of the non-central equilibrium positions are different from the center in three different directions, 0.98 for the [111] axis and 0.78 for the [110] axis ■, 0.56 in the [100] direction, and the non-centered potential in the [111] axis is the minimum value of -508.59meV. The analysis of the calculation results shows that the occurrence of the non-central equilibrium position should be attributed In the short-range interaction, the interaction with C60 is the most important, and the corresponding position of the lowest point of potential energy is not in the center. The non-central equilibrium position in three different directions deviates from the center distance because the corresponding C60 Different surface density.