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Energy Band Structure for Metallic Polyacetylene

Published online by Cambridge University Press:  25 February 2011

Chizuko Tanaka  and
Jiro Tanaka
Chizuko Tanaka
Affiliation:
Department of Chemistry, Faculty of Science, Nagoya University, Chikusa, Nagoya, 464–01, Japan
Jiro Tanaka
Affiliation:
Department of Chemistry, Faculty of Science, Nagoya University, Chikusa, Nagoya, 464–01, Japan
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Abstract

The optimized molecular structures of doped polyacetylene model compounds are studied by the ab initio SCF MO method. The calculated structures are assigned to polaron, charged soliton and poison unit. The one dimensional energy band structures of the charged soliton-antisoliton and the polson-antipolson lattices are investigated. The latter one gives a quasi-metallic energy band. The results of the energy band calculation are consistent with the electrical properties and ultraviolet photoemission spectra of the doped polyacetylene.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 247: Symposium N – Electrical, Optical, and Magnetic Properties of Organic Solid State Materials , 1992 , 577
Copyright
Copyright © Materials Research Society 1992

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References

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