Ab initio Study on Crystal Orbital of One-dimensional Phthalocyaninato Polymers

Abstract

Abstract: The band structures and electronic properties of several phthalocyaninato polymers and their derivatives are calculated by using the ab initio self-consistent-field crystal orbital method based on density functional theory. The calculated results show that these polymers are semiconductors. The differences in polymeric manner and degree of conjugation not only affect the energy gaps but also the band structures. The substituents almost have no influence on the band patterns of the corresponding polymers, but its electronic characteristics influences the band levels.

Key words: Phthalocyaninato polymer, Self-consistent-field crystal orbital method, Density functional theory, Electronic structure

CLC Number:

O641
O631.13

TrendMD:

YANG Bao-Hua, AI Ya-Fan, HUANG Yuan-He. Ab initio Study on Crystal Orbital of One-dimensional Phthalocyaninato Polymers[J]. Chem. J. Chinese Universities, 2005, 26(9): 1709.

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