化学学报 ›› 1982, Vol. 40 ›› Issue (2): 111-123. 上一篇    下一篇

论文

导电有机晶体的电子结构及其与电导性能关系的研究

张启元1, 严继民1, 王作新2, 吴国祯1, 潘强余2, 高执棣3   

  1. 1. 中国科学院化学研究所 北京;
    2. 北京化工学院;
    3. 北京大学
  • 投稿日期:1980-08-29 发布日期:2013-06-03
  • 通讯作者: 张启元

STUDIES OF THE ELECTRONIC STRUCTURE OF CONDUCTIVE ORGANIC CRYSTALS AND ITS RELATIONSHIP WITH ELECTRICAL CONDUCTIVITY

ZHANG QI-YUAN1, YAN JI-MIN1, WANG ZUO-XIN2, WU GAO-ZHEN1, PAN QIANG-YU2, GAO ZHI-DI3   

  1. Institute of Chemistry, Academia Sinica, Beijing
  • Received:1980-08-29 Published:2013-06-03

本文从有机晶体电子结构的两个层次出发,分析了影响有机晶体电导性能的电荷转移和载流子迁移两个过程,将基元化学反应中影响键生成和断裂的有关分子前线轨道的能量关系、对称性匹配及最大重叠情况三因素用于上述两过程的研究.计算了五十几个电子给体分子及电子受体分子的能级和轨道系数,并对若干对电荷转移复合物晶体的电导性能作了讨论.最后,还对合成所需电导性能的有机晶体的结构提出展望.

Most of organic metals are formed from molecular crystals.The electronic struotare of the molecular crystals consists of two levels.The principal one is the electronic structure of monomer molecules; and the second one corresponds to the interaction between monomers in crystal and may be considered as a perturbation.Starting from this point of view, the effect of the electronic strnotnre of monomer molecules on the electrical conductivity of organic metals is investigated.We have pointed out that the creation and migration of the charge-carriers in crystals are closely related to the electronio strnotnre of monomer moleonles in crystals.If the conditions of energy correlation, symmetry match and overlap between the frontier orbitals of the corresponding monomer molecules are satisfied well in both creation and migration.processes of charge-carriers, then it is possible for crystals to have a good electrical conductivity.That is, the above three conditions are necessary for organic metals in order to become good conduotors.The corresponding logical graphs are shown in Fig.1 and 2.Thus, by knowing the electronic structure and the packing condition of monomers in crystal, it is possible to get some qualitative informations abort the electrical conductivity of organic metals.