Anisotropies of Highly Oriented Undoped and Iodine-doped cis-Polyacetylene

Abstract

Abstract: The two-dimensional energy-band structures of highly oriented undoped and iodine-doped cis-polyacetylene are calculated by EHMO/COmethod in this paper, and their electronic anisotropies are discussed.The ratio between the conductivity in the direction parallel to the molecular chain and that in the direction perpendicular to the molecular chain (σ_∥/σ_⊥) depends on the ratio between the valence band widths and the conduction band widths in the two directions.The σ_∥/σ_⊥ decreases after iodine-doping as a result of the increase in interchain coupling.The results are in good agreement with experimental ones.

Key words: Enengy-band, Conductivity, Anisotropy, EHMO/CO

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WANG Rong-Shun, CHEN Er-Yue, HUANG Zong-Hao . Anisotropies of Highly Oriented Undoped and Iodine-doped cis-Polyacetylene[J]. Chem. J. Chinese Universities, 1993, 14(12): 1725.

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Anisotropies of Highly Oriented Undoped and Iodine-doped cis-Polyacetylene

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