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.
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Acknowledgement
The authors thank the Computer Center of the Institute for Molecular Science, for the use of Computers and GAUSS 82 and GAUSS 86 programs. This research was supported by grant in aids from the Ministry of Education and NEDO project of Japan.
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Tanaka, C., Tanaka, J. Energy Band Structure for Metallic Polyacetylene. MRS Online Proceedings Library 247, 577–582 (1992). https://doi.org/10.1557/PROC-247-577
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DOI: https://doi.org/10.1557/PROC-247-577