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无机材料学报

无机材料学报

• 研究论文 • 上一篇    下一篇

K3C60晶体中钾离子的平衡位置

刘红1; 陈宗璋1; 彭景翠2; 陈小华2; 白晓军3   

  1. 1. 湖南大学化学化工学院, 长沙 410082; 2. 湖南大学应用物理系, 长沙 410082; 3. 广东工业大学材料系; 广州 510090
  • 收稿日期:1999-06-02 修回日期:1999-07-19 出版日期:2000-06-20 网络出版日期:2000-06-20

Equilibrium Positions of Potassium Cation in K3C60 Crystal

LIU Hong1; CHEN Zong-Zhang1; PENG Jing-Cui2; CHEN XianHua2; BAI Xiao-Jun 3   

  1. 1.College of Chemistry and Chemical Engineering; Hunan Univ.; Changsha 410082; China; 2. Department of Applied Physics, Hunan Univ.; Changsha 410082; China; 3. Department of Materials; Guangdong Technical University, Guangzhou 510090, China
  • Received:1999-06-02 Revised:1999-07-19 Published:2000-06-20 Online:2000-06-20

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摘要： 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0.98A，在［110］轴方向上为0.78A,[100]方向上为0．56A,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．

关键词: K3C60晶体, 非中心格点, 八面体对称性, Lennard-Jones势, 晶面

Abstract: By analyzing the potential of an octahedral alkali cation, the varying of the potential of alkali cation, whose position is in three different directions of [111], [110] and [100] was calculated.
The results show that off-center sites in K3C60 crystal actually exist in these three directions. The deviations from the center are different to be 0.98A, 0.78A,
0.56A respectively in [111], [110] and [100] directions. The potential at off-center site in [111] direction is the lowest, --508.59meV. The existence of off-center sites owes
to the short range interaction of alkali, especially the interaction between alkali and C60 anions. The most important is that the site corresponding to the lowest
potential point is not at the symmetric center. The reason of the different deviations in these three directions is the different densities of C60 anion in the
corresponding crystal planes.

Key words: K3C60 crystal, off-center site, octahedral symmetry, Lennard--Jones potential, crystal plane

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