| 聚并吡啶电子性质的理论研究 |
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| 引用本文： | 石中亮 谢德民. 聚并吡啶电子性质的理论研究[J]. 沈阳化工学院学报, 1999, 13(4): 253-257 |
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| 作者姓名： | 石中亮 谢德民 |
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| 作者单位： | [1]沈阳化工学院 [2]东北师范大学 |
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| 摘 要： | 采用量子化学半经验ＭＮＤＯ，ＣＮＤＯ／２晶体轨道方法，对聚并吡啶分子结构进行探讨，找出了结构稳定性和电子性质的变化发规律，能带结构分析表明：分子的准一维体系向二维拓宽，将使能隙趋于变小，本征电导率增加。此与裂解温度高则聚合度和电导率相应增加的实验结果相一致。
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| 关 键 词： | 聚并吡啶 电子性质 电导率 |
Study on Electronic Properties of Polypyridinopyridine |
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| SHI Zhong liang , YAO Shu hua , SHEN Hua , XIE De min. Study on Electronic Properties of Polypyridinopyridine[J]. Journal of Shenyang Institute of Chemical Technolgy, 1999, 13(4): 253-257 |
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| Authors: | SHI Zhong liang YAO Shu hua SHEN Hua XIE De min |
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| Affiliation: | SHI Zhong liang 1, YAO Shu hua 1, SHEN Hua 1, XIE De min 2 |
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| Abstract: | The molecular structures of polypyridinopyridine(PPyPy)series have been investigated by using quantum chemistry semiempirical MNDO,CNDO/2 CO methods.The relationship between structural stability and electronic properties was investigated.The analyses of the energy band structures indicate that the energy gaps will increase when the quasi one dimentional(1D)series of PPyPy molecule widen toward two dimention(2D),which is consistent with the experimental results that polymerization degree(PD)and electrical conductivity increase with the increasing of pyrolytic temperature. |
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| Keywords: | polypyridinopyridine electronic property electrical conductivity |
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