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Calculation of band structure of doped polyacetylene

✍ Scribed by Cao Yang; Wang You-Liang; Chen Bo

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
253 KB
Volume
37
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

In the present paper, the band structures of valence‐band and conduction‐band for polyacetylene and Lidoped polyacetylene were calculated by LCAO‐SCF ab initio crystal orbital (CO) method. The influences of doping on the geometric structures, the band structures, and the changes of atomic charges were analyzed and discussed to explain the insulator‐conductor transition and electric conducting mechanism of doped polyacetylene.

📜 SIMILAR VOLUMES

Effect of symmetry lowering on the band
Effect of symmetry lowering on the band structure of polyacetylene
✍ D. A. Morton-Blake 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 634 KB

## Abstract In an attempt to apply band‐structure calculations to polymers with “reduced” symmetries, and simultaneously to examine some of the causes of band gaps in semiconducting polymers, two types of symmetry reduction are applied on the all‐__trans__ polyacetylene chain. Using a neighboring‐s