聚硅烷与聚乙炔比较性理论研究  

THEORETICAL COMPARISION OF CHARGE-DOPED POLYACETYLENE WITH POLYSILANE

作　　者：王菲[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3期62-65,共4页Natural Science Journal of Harbin Normal University

摘　　要：用密度泛函理论(DFT),在B3LYP/6-31G(d)水平下对主链含有30个原子的聚乙炔和聚硅烷在未掺杂和电荷掺杂及掺杂后在电场作用下进行几何全优化,再对它们的几何结构和自旋密度进行比较研究.结果表明,在聚乙炔中,电荷掺杂后在链中间区域形成了极子,加电场后,极子偏离中间位置向链的一端移动,电场越大,极子偏移也越大.在聚硅烷中,电荷掺杂后形成的极子几乎遍及整个分子链,加电场后极子移到了链端.表明在同样的电场下极子在聚硅烷中的移动程度比在聚乙炔中大.The geometrical structure and spin density of undoped, charge - doped and charge doped in electric field of polyacetylene and polysilanes （oligomers up to 30 units） were theoretically investigated by using Density Functional Theory at the B3LYP/6 -31G（d） level. It was found from the calculated results that for charge - doped polyacetylene polarons are localized in the middle of the main chain. In electric field these polarons will move to one side of the chain, and more the field intensive more the polarons moving. While for charge - doped polysilanes the polarons spread almost all over the main chain, and then move to one side of the chain after adding electric field. It implies that polarons in charge - doped polysilane move more than that in charge - doped polyacetylene.

关 键 词：密度泛函理论 聚乙炔 聚硅烷 电场 电荷掺杂 

分 类 号：O632.17[理学—高分子化学] O634.41[理学—化学]