高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (11): 1847.

• 论文 • 上一篇    下一篇

酞菁、酞菁铁及酞菁镍电子性质的理论研究

王秀军, 黄宗浩, 苏忠民, 王荣顺   

  1. 东北师范大学化学系, 长春 130024
  • 收稿日期:1996-09-10 出版日期:1997-11-24 发布日期:1997-11-24
  • 通讯作者: 王秀军, 男, 28岁, 博士研究生
  • 作者简介:王秀军, 男, 28岁, 博士研究生

Theoretical Study of the Electronic Property of Phthalocyanine and Metal-phthalocyanine

WANG Xiu-Jun, HUANG Zong-Hao, SU Zhong-Min, WANG Rong-Shun   

  1. Department of Chemistry, Northeast Normal University, Changchun 130024
  • Received:1996-09-10 Online:1997-11-24 Published:1997-11-24

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被引次数

8

摘要： 以双片层分子为晶体单胞模型,用量子化学具有晶体轨道的EHMO方法研究了酞菁、酞菁铁及酞菁镍的导电性能,讨论了碘掺杂对它的影响．计算结果表明：由于碘掺杂后,体系构型发生了较大的变化,层间作用加强,从而前述几种晶体的能隙均显著降低,电导率大幅度提高．中央金属的改变对该类化合物本征态的导电性能影响较小,而对掺杂态影响较大．能隙大小顺序为：Eg(H2PcI)＜Eg(NIPcI)＜Eg(FePcI),这与实验结果一致．从能带结构看,酞菁和酞菁镍具有π型导体特征,而酞菁铁的导带明显具有中央金属dx2轨道的参与．

关键词: 酞菁, 酞菁镍, 酞菁铁, 导电性, EHMO/CO方法

Abstract: Double-layer fragment was chosen as crystal cell model.By means of quantumchemistry EHMOmethod with crystal orbital, the conductive behavior of phthalocyanine(Pc) and metal-phthalocyanine (MPc, M=Ni, Fe) have been researched.The effect ofiodine doping has been discussed.The results show that iodine doping causes an obviouschange in the crystal structure, the interaction between the two layers of doping statebecomes greater, and the energy gap decreases and the conductivity of several crystals increasesrapidly.For the eigenstate, the change of central metal does not affect the energy gap, butfor the doping state, the effect is great.The orders of energy gap are Eg (H2PcI) < Eg(NipcI)<Eg (FePcI), which coincides with the experiment results.From the energy bandstructure, Pc and Nipc are π-conductor, but the conductive band of FePc is relative tocentral metal (dx2) obviously.

Key words: Phthalocyanine, Nickle phthalocyanine, Iron phthalocyanine, Conductivity, EHMO/CO method

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