Electronic Structures of Si- and Ge-phthalocyaninato Polymers

Abstract

Abstract: SCF-CNDO/2-COmethod is used to study the band structures and electronic properties of one-dimensional phthalocyaninato (Pc) polymers [MPcX]_n,(M=Si, Ge ; X=O, S).It has been discussed that the electronic properties vary with the kinds of atoms and the staggering angle θ between neighboring rings.The calculated results show that the variation of the staggering angle θ has not any strong effect on electronic properties of polymers except for the frontier bandwidth.The analysis of crystal orbitals shows that in [MPcO]_n conduction pathway of charge-carrier is mainly composed of the overlaps of π orbitals of phthalocyanine ring; while in [MPcS]_n, the electrons in conduction band can also move along the polymer chain through the d-orbital overlaps of central and bridge atoms.

Key words: Phthalocyaninato polymers, Self-consistent crystal orbital, Energy band structure, Electronic property

CLC Number:

O631

TrendMD:

HUANG Yuan-He, SUN Xiao-Li, LI Yu-Xue, LIU Ruo-Zhuang . Electronic Structures of Si- and Ge-phthalocyaninato Polymers[J]. Chem. J. Chinese Universities, 2002, 23(5): 880.

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Electronic Structures of Si- and Ge-phthalocyaninato Polymers

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