| 聚噻吩并[3,4-c]呋喃的电子结构及导电性研究 |
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| 引用本文： | 万邦江,胡武洪.聚噻吩并[3,4-c]呋喃的电子结构及导电性研究[J].信阳师范学院学报(自然科学版),2010,23(2). |
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| 作者姓名： | 万邦江 胡武洪 |
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| 作者单位： | 长江师范学院,化学化工学院,重庆,408100 |
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| 基金项目： | 重庆市教委科学技术研究项目 |
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| 摘 要： | 采用密度泛函(DFT)B3LYP方法优化了聚噻吩并3,4-c]呋喃的单体和低聚物的电子结构,聚合物采用PBC方法和LSDA方法计算了性质特征,全部的优化都采用6-31G*基组计算.找出了单体、低聚体和聚合物电子结构的关系,并对其能带结构与态密度进行了分析与探讨.研究表明,并环分子的导电性能比单环分子更好.其能隙仅有0.19 eV,可以作为潜在的导电聚合物材料.
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| 关 键 词： | 聚噻吩并[3 4-c]呋喃 电子结构 能带结构 态密度 |
Study on Electronic Structure and Conductivity of Polythieno[3,4-c] Furan |
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| WAN Bang-jiang,HU Wu-hong.Study on Electronic Structure and Conductivity of Polythieno[3,4-c] Furan[J].Journal of Xinyang Teachers College(Natural Science Edition),2010,23(2). |
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| Authors: | WAN Bang-jiang HU Wu-hong |
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| Institution: | WAN Bang-jiang,HU Wu-hong*(Department of Chemistry , Chemical Engineering,Yangtze Normal University,Chongqing 408100,China) |
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| Abstract: | The molecular structures of polythieno3,4-c] furan,polypyrrole series were optimized with DFT B3LYP method.The polymers are calculated by periodic boundary conditions(PBC) and LSDA method.All calculations were performed with 6-31G* basis sets.The relationship between electronic structure of monomer,oligomer and polymer was investigated.Meantime,the band structures and state density of polymer were analyzed.Study shows that the conductivity of bicyclic molecule is better than that of monocyclic molecule.The... |
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| Keywords: | polythieno[3 4-c] furan electronic structure band structure density of state |
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