硫化聚并苯导电材料结构的理论化学研究  

Theoretical studies on the structure of polyacenic semiconductor materials doped with sulfur atoms

作　　者：董献国[1] 王存国[1] 路乃群[2] 邹申[1] 何丽霞[1] 刘维[1] 

机构地区：[1]青岛科技大学高分子科学与工程学院,橡塑材料与工程教育部重点实验室,山东青岛266042 [2]青岛科技大学信息与自动化控制工程学院,山东青岛266042

出　　处：《分子科学学报》2006年第2期109-114,共6页Journal of Molecular Science

基　　金：教育部归国留学人员科研启动基金资助项目;山东省优秀中青年科学家科研奖励基金资助项目(2005BSO9002).

摘　　要：采用量子化学从头算方法和AM1半经验方法,探讨了聚并苯导电聚合物硫掺杂前后结构和电子性质的变化,提出了硫化聚并苯导电材料的“双层夹心”分子结构模型.研究表明,硫化后的聚并苯材料,S原子位于两层聚并苯分子平面中间,并与两个聚并苯分子平面中相应的两个C原子相键合,形成C—S—C“桥式”共价单键;并解释了硫化聚并苯导电材料比本征态聚并苯材料作电极时可逆容量增大的原因.Quantum chemical methods AM1 and ab initio were used to study the structures of polyacenic semiconductor （PAS） materials in pristine and doped with sulfur atoms. The electronic properties and the geometric parameters of lithium intercalation into PAS were investigated. The results showed that when PAS was doped with sulfur, S atoms were not at the position in PAS rings, but between the parallel rings of PAS. Moreover, a kind of conjugative bond, C--S--C was formed in S-doped PAS, and acted as a bridge between two parallel PAS rings. The theoretical results also indicated that as S-doped PAS was intercalated with lithium ions, the reversible capacity would increase. The theoretical results are in good agreements with the experiment.

关 键 词：导电聚合物 聚并苯 掺杂 硫化 从头算 

分 类 号：O641[理学—物理化学]