Density-functional theory study of electronic and structural properties of doped polypyrroles

被引：33

作者：

Colle, R

Curioni, A ^{[1
]}

机构：

[1] IBM Corp, Div Res, Zurich Res Lab, CH-8803 Ruschlikon, Switzerland

[2] Univ Bologna, Dipartimento Chim Applicata, I-40136 Bologna, Italy

[3] Scuola Normale Super Pisa, I-56126 Pisa, Italy

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1998年 / 120卷 / 19期

关键词：

D O I：

10.1021/ja9735618

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Electronic and structural properties of polypyrroles oxidized by different concentrations of chlorine atoms or molecules are studied with the use of a density functional method implemented with plane waves and pseudo-potentials for the core electrons,The calculated properties are compared with those obtained for the neutral system that are in good agreement with the available experimental data. The role of the counterion in the oxidation process is studied extensively and shown to be crucial for the localization of charge and structural defects.

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页码：4832 / 4839

页数：8

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