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聚噻吩并[3,4-c]呋喃的电子结构及导电性研究

Study on Electronic Structure and Conductivity of Polythieno[3,4-c] Furan
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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. The molecular structures of polythieno [ 3,4-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 6-31 G^＊ 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 monocyelic molecule. The theoretical Eg is only 0.19 eV, so they can be potential conductors.
作者 万邦江 胡武洪
机构地区 长江师范学院化学化工学院
出处 《信阳师范学院学报（自然科学版）》 CAS 2010年第2期230-233,共4页 Journal of Xinyang Normal University(Natural Science Edition)
基金 重庆市教委科学技术研究项目(KJ071302)
关键词 聚噻吩并[3 4-c]呋喃 电子结构 能带结构 态密度 polythieno [ 3,4-c ] furan electronic structure band structure density of state
分类号 O641.121 [理学—物理化学]
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共引文献2

信阳师范学院学报（自然科学版）
2010年 第2期

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