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

Abstract

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 E_g (H₂PcI) < E_g(NipcI)<E_g (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 (d_x²) obviously.

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

CLC Number:

O641.12

TrendMD:

WANG Xiu-Jun, HUANG Zong-Hao, SU Zhong-Min, WANG Rong-Shun. Theoretical Study of the Electronic Property of Phthalocyanine and Metal-phthalocyanine[J]. Chem. J. Chinese Universities, 1997, 18(11): 1847.

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

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