Electronic structure and molecular design of simplified polyimide systems |
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Authors: | Keizo Nakajima Kazuyoshi Tanaka Tokio Yamabe |
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Institution: | (1) Department of Hydrocarbon Chemistry and Division of Molecular Engineering, Faculty of Engineering, Kyoto University, Sakyo-ku, 606 Kyoto, Japan;(2) Institute for Fundamental Chemistry, 34-4 Nishihiraki-cho Takano, Sakyo-ku, 606 Kyoto, Japan |
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Abstract: | The electronic structures of newly designed polyimide systems (ethenetetracarboxylic 1,2:1 ,2 -dianhydride-diaminoethyne (PI-A) and ethenetetracarboxylic 1,1 :2,2 -dianhydride-diaminoethyne(PI-B)) are studied in detail with respect to their optimized geometries on the basis of the one-dimensional tight-binding self-consistent field crystal-orbital method. The computational results have revealed that PI-B shows intriguing properties such as a very small band gap and a wide bandwidth near the frontier level, compared with PI-A and other polyimides. Since PI-B would be a promising candidate for a new electric conducting material, a reaction diagram for this polymer is also proposed.Also affiliated to Central Research Laboratories, Matsushita Electric Industrial Co., Moriguchi 570, Japan. |
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Keywords: | Polyimide systems electric conduction electronic structure |
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