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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 perchlorate (ClO-4) on the polypyridine surface and its influence on the energy band structure of the polymer were investigated by quantum chemical methods MNDO, CNDO / 2 and EHMO CO.The results showed that ClO-4 could be adsorbed on the poly Adsorption of ClO-4 in most positions narrowed the energy gap of the system and reduced the most of T3 sites.Poly-pyridine doped with ClO-4 is conducive to the conductivity Improve.