苯胺及掺杂态苯胺低聚物结构的密度泛函理论研究  

Density functional theory study of the structures of oligoaniline and doped-oligoaniline

作　　者：薛严冰[1] 于婧怡[1] 许芝[1] 唐祯安[2] 

机构地区：[1]大连交通大学电气信息学院,大连116028 [2]大连理工大学电子科学与技术学院,大连116023

出　　处：《原子与分子物理学报》2015年第2期201-206,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(61201092);辽宁省自然科学基金(201202015);辽宁省高等学校优秀人才支持计划(LJQ2013047)

摘　　要：采用基于密度泛函理论的计算方法,研究了苯胺低聚物及盐酸、对甲苯磺酸掺杂苯胺低聚物的几何结构和电子结构.结果表明,质子酸掺杂使苯胺低聚物分子链上醌环中C-C单、双键交替的性质被削弱,同时链间C=N键长明显增大.掺杂位上链间C-N-C键角增大,相邻环间的扭转角减小,分子链的共面性有所改善.与盐酸掺杂对比,对甲苯磺酸掺杂更利于电子从环内向链间转移,理论上可更好地改善聚苯胺材料的导电性能.A comprehensive study about the geometric structure and electronic structure of aniline oligomer and hydrochloric acid , p -toluene sulfonic acid doped oligomer has been developed using theoretical calculation method based on density functional theory .The results show that the property of C -C bond length of quinone ring in Oligoaniline molecular chains alternating in the way of single and double bond is obviously weakened by doped proton-acid, and the bond length of C =N between chains is significantly increased .The bond angle of C-N-C on doping site is increased and the torsion angle between adjacent rings is reduced .Coplanar of the mo-lecular is improved by acid doping .Compared with HCl , doping with p-toluene sulfonic acid is more conducive to transfer electron from the aromatic rings to the molecular chains , so doping with organic acid can better im-prove the conductivity of Polyaniline material theoretically .

关 键 词：苯胺低聚物 密度泛函法 几何结构 电子结构 

分 类 号：O649.5[理学—物理化学]