高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (7): 1047.

• 论文 • 上一篇    下一篇

本征态和高掺杂态聚乙炔电子的离域性

黄宗浩, 王荣顺, 苏忠民   

  1. 东北师范大学化学系, 长春, 130024
  • 收稿日期:1993-07-16 修回日期:1993-12-07 出版日期:1994-07-24 发布日期:1994-07-24
  • 通讯作者: 黄宗浩,男,48岁,副教授.
  • 作者简介:黄宗浩,男,48岁,副教授.
  • 基金资助:

    国家自然科学基金

The Electron Delocalizability of Polyacetylene in Eingen State and High-Level Doping State

HUANG Zong-HaO, WANG Rong-Shun, SU Zhong-Min   

  1. Department of Chemistry, Northeast Hormal University, Changchun, 130024
  • Received:1993-07-16 Revised:1993-12-07 Online:1994-07-24 Published:1994-07-24

PDF (PC)

被引次数

1

摘要： 采用引入外电场微扰的量子化学方法,对具有A型和B型碳链结构聚乙炔电子的极化率进行了推算。其中,A型为碳─-碳单双键交替结构,B型为碳-碳键长均一型结构。结果表明,B型聚乙炔电子的极化率明显大于A型,或B型电子的离域性要明显高于A型,其原因在于B型结构碳链的核对电子的吸引势能小于A型。

关键词: 聚乙炔, 高掺杂, 电子的离域性

Abstract: The quantum chemical method intruduced within external electric field pertubation approach is used to calculate the electron polarizability of polyacetylene(PA) having Aand Btypes carbon-chain structures. The Atype carbon-chain has alternant carbon-carbon single and double bonds, and the Btype has the uniform carbon-carbon bond lenth.The result shows that the electron polarizability of Btype PAis obviously larger than that of Atype, i.e.the electron delocalizability of B-type PAis obviously larger than that of A-type.The further discussing shows that the reason inducing above result is that the attractive potential of nucleus to electron in B-type carbon chain is smaller than that in A-type.Our conclusion is much useful to explaining why the eigen state of PAhaving Atype structure is a semiconductor and the high-level doping state of PAhaving the B-type structure is a conductor.

Key words: Polyacetylene, Hish-level doping, Electron delocalizability

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