摘要
用量子化学MNDO、CNDO/2和EHMO CO方法研究高氯酸根 (ClO-4 )在聚并吡啶表面的吸附行为以及对聚合物能带结构的影响 .结果表明 :ClO-4 可吸附在聚并吡啶表面的不同位置 ,洞位为最稳定吸附点 .ClO-4 在大多数位置的吸附使体系的能隙变窄 ,T3 位减小最多 .ClO-4 掺杂聚并吡啶有利于导电性能的提高 .
The adsorption behavior of ClO\+-\-4 on the surface of polypyridinopyridine(PPyPy) and its influence on the structure of polymer energy band have been studied by using quantum chemistry MNDO,CNDO/2 and EHMO CO methods.The results show:ClO\+-\-4 can absorb at different sites of the surface of PPyPy.Hole site is the stablest adsorption site.After ClO\+-\-4 is adsorbed,the energy gaps of the most systems become narrow,the \%T\%\-3 site′s adsorption makes energy gap a largest decrease.The doping of ClO\+-\-4 on PPyPy favors the improvement of conductive property.
出处
《沈阳化工学院学报》
2000年第2期118-120,共3页
Journal of Shenyang Institute of Chemical Technolgy
关键词
聚并吡啶
吸附
导电性
氯酸根
polypyridinopyridine
\ adsorption
\ conductive property
