化学学报 ›› 1982, Vol. 40 ›› Issue (9): 774-789. 上一篇    下一篇

论文

分子晶体电子能带的结构特征

严继民, 张启元   

  1. 中国科学院化学研究所 北京
  • 投稿日期:1981-04-20 发布日期:2013-06-03
  • 通讯作者: 严继民

STRUCTURE CHARACTERISTICS OF ELECTRONIC ENERGY BANDS ABOUT MOLECULAR CRYSTAL

YAN JI-MIN, ZHANG QI-YUAN   

  1. Institute of Chemistry, Academia Sinica, Beijing
  • Received:1981-04-20 Published:2013-06-03

本文研究了分子晶体电子能带的结构,指出:分子晶体电子能带的位置由分子的分子轨道能级决定,而能带宽度由各个分子中分子轨道间的相互作用决定。由此出发,提出了计算分子晶体的电子能带的简便方法。

There are two levels in the struoture of molecular crystals.The first level is molecule forming from atoms due to chemical bonds.The second level is crystal forming from molecules due to van der Waals forces.The structure characteristics of molecular crystals determine the characteristics of electronic energy bands.The band positions of the crystal orbitals are determined by the energy levels of the molecular orbitals; the widths of the bands and the state-densities are determined by the mutual action between the molecular orbitals belonging to the different molecules in the crystal.The relations between the energy bands of the crystal orbitals and the energy levels of the molecular orbitals and the atomic orbitals are shown in Fig.1.(All of the equations,tables and figures can be found in the Chinese Text).