| 聚吡咯的电子结构及导电性的理论研究 |
| |
| 引用本文： | 万邦江,胡武洪.聚吡咯的电子结构及导电性的理论研究[J].中国西部科技,2011(18):18-19,13. |
| |
| 作者姓名： | 万邦江 胡武洪 |
| |
| 作者单位： | 长江师范学院化学化工学院,重庆,408100 |
| |
| 摘 要： | 采用密度泛函(DFT)B3LYP方法优化了聚吡咯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。通过键长、自然键轨道(NBO)的分析表明:随着聚合数目的增大,环与环之间的共轭程度增大;聚合物的能带结构和态密度研究表明,吡咯的低聚体随着聚合数目的增大,能隙逐渐减小,其聚合物的能隙仅有1.79 eV,可以作为潜在的导电聚合物材料。
|
| 关 键 词： | PPY 电子结构 导电性 |
Theoretical Study on Electronic Structure and Conductivity of Polypyrrole(PPY) |
| |
| WAN Bang-jiang,HU Wu-hong.Theoretical Study on Electronic Structure and Conductivity of Polypyrrole(PPY)[J].Science and Technology of West China,2011(18):18-19,13. |
| |
| Authors: | WAN Bang-jiang HU Wu-hong |
| |
| Institution: | WAN Bang-jiang,HU Wu-hong(School of Chemistry and Chemical Engineering,Yangtze Normal University,Chongqing 408100) |
| |
| Abstract: | The molecular structures of polypyrrole(PPY) series including monomer and oligomer were optimized by means of DFT /B3LYP methods.At the same level(LSDA/6-31G*),the characteristics of the polymer were calculated by periodic boundary conditions(PBC) method and LSDA method.The relationships between electronic structures of monomer,oligomer and polymer were obtained,and the bond structure and state density were analyzed and discussed.The analysis of bond length and natural bond orbital(NBO) showed that the conj... |
| |
| Keywords: | Polypyrrole Electronic structure Conductivity |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
