THE INSTABILITY OF A BIPOLARON VERSUS 2 POLARONS - CHARGE LOCALIZATION IN CYCLO-DODECATHIOPHENE

被引：40

作者：

TOL, AJW

机构：

[1] Philips Research Laboratories

来源：

SYNTHETIC METALS | 1995年 / 74卷 / 01期

关键词：

CHARGE LOCALIZATION; CYCLO-DODECATHIOPHENE; BIPOLARON INSTABILITY;

D O I：

10.1016/0379-6779(95)80043-3

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure and geometry of dications of polythiophene, using cyclo-dodecathiophene as a model compound, are calculated and their stability is investigated. Two forms, termed 'bipolaron' and 'two separated polarons', respectively, are considered. In both cases, charge localization accompanied by a geometric distortion of the macrocycle is observed. Two separated polarons are found to be more stable than a bipolaron.

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页码：95 / 98

页数：4

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