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化学学报
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化学学报 ›› 1990, Vol. 48 ›› Issue (11): 1057-1063. 上一篇    下一篇

研究论文

共轭高分子体系的分子轨道理伦V:二维重复单胞体系本征方程的因子分解方法

李加波;杨忠志;唐数庆   

  1. 吉林大学理论化学研究所
  • 发布日期:1990-11-15

Molecular orbital theory on conjugate polymers V:factorizing method for the HMO, eigenequation of two-dimensional repeated cell systems

LI JIABO;YANG ZHONGZHI;TANG SHUQING   

  • Published:1990-11-15

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575

被引次数

1

本文将一维重复单胞体系本征方程的因子分解方法向二维体系作了一般的推广,从而解决了一些重复单胞构成的二维大分子体系的能谱问题 , 利用因子分解法,本文研究了石墨二维平面分子边缘的化学反应活性以及体系的电子结构, 导电性与分子尺度的关系, 结果表明, 对于石墨类分子, 边界效应是非常显著的, 且体系的反应活性, 导电机制与边界的结构紧密相关。

关键词: 二维, 电子结构, 分子轨道理论, 石墨, 共轭高聚物, 导电性, 边界层理伦

The factoring method for the HMO eigenequation of one-dimensional polymers was extended to 2-dimensional systems to resolve some of the eigenvalue problems of 2-dimensional polymers. The chem. reactivities on the edges of some graphite-like systems and the dependence of electronic structure and elec. conductivity on the mol. sizes were studied. The results were useful in the design of 2-dimensional elec. conductive polymers.

Key words: TWO-DIMENSIONAL, ELECTRONIC STRUCTURE, MOLECULAR ORBITAL THEORY, GRAPHITE, CONJUGATED HIGHPOLYMERS, ELECTRICAL CONDUCTIVITY

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