Band structure representations of the electronic structure of one-dimensional materials with helical symmetry
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- 作者：Wingfield V. Glassey and Roald Hoffmann
- 关键词：Key words ; ; Band structure – ; One ; dimensional – ; Polymer – ; Helix
- 刊名：Theoretical Chemistry Accounts ; Theory ; Computation ; and Modeling (Theoretica Chimica Acta)
- 出版时间：May 2002
- 出版年：2002
- 期刊代码：108_1432-881X
- 类别：ph
- 卷：107
- 期：5
- 页码：272-281
- 数据来源：sp
摘要
The relationship between band structure and the topology of the orbital interactions between neighboring chemical units comprising several model one-dimensional polymers with helical (screw-axis) symmetry is analyzed. A perturbative model of orbital interactions based on a tight binding implementation of the extended H眉ckel method is developed. The model accounts for both the band topologies and the seemingly anomalous band extrema within the Brillouin zone constructed using the chemical repeat unit of the polymer.