Electronic Energy Bands of the Conducting Polymer Poly (1,4-dithianaphthalene)

Abstract

Abstract: In this paper, the electronic energy bands of the conducting polymer poly(1,4-dithianaph-thalene) (PDTN) in two kinds of configuration are calculated. In the calculation, the polymer is treated as a quasi-one-dimensional system, and the method of EHMO/COis used. The results of the energy bands near the Fermi level and the density states of HOMO and LUMO are shown in Fig. 4,5. For comparison .the electronic energy bands of PPS are also calculated in the same way. The conclusion can be obtained that PDTN and PPS have the similar conductivities, because they have the similar parameters such as band width, ionization potential and net charge.

Key words: Conducting polymer, Poly(1,4-dithianaphthalene), Energy band, EHMO/CO method

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Zhang Jingping, Zhao Chengda, Wang Rongshun . Electronic Energy Bands of the Conducting Polymer Poly (1,4-dithianaphthalene)[J]. Chem. J. Chinese Universities, 1990, 11(9): 1028.

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Electronic Energy Bands of the Conducting Polymer Poly (1,4-dithianaphthalene)

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