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乙炔与噻吩共聚物的电子结构及导电性的理论研究 被引量：1

Theoretical Study of the Electronic Structure and Conductivity of the Acetylene and Thiophene Copolymer
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摘要 采用密度泛函(DFT)B3LYP方法优化了乙炔与噻吩共聚物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、低聚物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. The molecular structures of acetylene and thiophene copolymer series were optimized with the density functional theory （DFT） B3LYP method. The characteristics of the polymers were calculated by the periodic boundary conditions （PBC） and local spin density approximation （LSDA） methods. All calculations were performed with 6-31G ＊ basis sets. The relationship between electronic structure of monomers, oligomers and polymers was investigated. Meantime, the band structures and density of state of polymers were analyzed.
作者 胡武洪
机构地区 长江师范学院化学及环境科学系
出处 《西南大学学报（自然科学版）》 CAS CSCD 北大核心 2009年第9期110-114,共5页 Journal of Southwest University(Natural Science Edition)
基金 重庆市教委科学技术研究项目(KJ071302)
关键词 共聚物 电子结构 能带结构 态密度 copolymer electronic structure band structure density of state
分类号 O613.71 [理学—无机化学] O632.13 [理学—高分子化学]
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参考文献15

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共引文献7

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  • 3BEDELOGLU GYSE, DEMIR ALI, BOZKURT YALCIN, et al. A Flexible Textile Structure Based on Polymeric Photovoltaics Using Transparent Cathode [J]. Synth Met, 2009, 159: 2043--2048.
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引证文献1

西南大学学报（自然科学版）
2009年 第9期

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