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Band structure representations of the electronic structure of one-dimensional materials with helical symmetry |
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| Authors: | Wingfield V Glassey Roald Hoffmann |
| Institution: | (1) Department of Chemistry, The College of Wooster, 943 College Mall, Wooster, OH 44691-2363, USA, US;(2) Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, USA, US |
| Abstract: | 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 Hückel 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. Received: 5 November 2001 / Accepted: 14 January 2002 / Published online: 3 May 2002 |
| Keywords: | : Band structure – One-dimensional – Polymer – Helix |
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