电荷掺杂和Cl掺杂聚吡咯、聚呋喃、聚噻吩的导电性理论研究  

THEORETICAL STUDIES ON THE CHARGE-DOPED AND Cl-DOPED OLIGOPYRROLE,OLIGOFURAN,AND OLIGOTHIOPHENE

作　　者：闫晗[1] 张桂玲[1] 戴柏青[1] 

机构地区：[1]哈尔滨师范大学

出　　处：《哈尔滨师范大学自然科学学报》2008年第6期60-64,共5页Natural Science Journal of Harbin Normal University

摘　　要：利用Gaussian 03程序包中的密度泛函理论在B3LYP/6-31G(d)水平下,对未掺杂、电荷掺杂和C l掺杂的聚吡咯、聚呋喃、聚噻吩进行几何全优化,并对它们的几何结构、自旋密度、自然键轨道(NBO)、前线轨道能进行了理论分析.结果表明,电荷掺杂能使聚合物键长趋于平均化,其极子分布几乎遍及了整个分子链而C l原子掺杂对聚合物的影响主要集中在与C l原子相邻的C原子上,极子分布局域在C l原子附近的大约7个碳原子上,掺杂能够明显增强π电子共轭性,降低能隙,从而增强导电性.Geometries of oligopyrrole, oligofunan, and oligothiophene （containing 6 rings） are fully optimized by using density functional theory （DFT） as implemented in GAUSSIAN 03 program. The B3LYP functional and the 6 -31G（d） basis set level are employed to carry out these computations. The calculated results are analyzed from the geometry, spin density, NBO analysis, and frontier orbitals. It is found that the polarons formed by charge - dopings delocalize almost along the whole chains, while those formed by Cl - dopings localize only around the Cl atom. Dopings could significantly enhance the π -electron conjugation and reduce the band gap, which may be the reason why oligomers show conductivities only after dopings.

关 键 词：聚吡咯 聚呋喃 聚噻吩 掺杂 导电性 

分 类 号：O641.4[理学—物理化学] TQ324.8[理学—化学]