【摘要】 采用量子化学MNDO、CNDO/ 2方法 ,对锂离子掺杂有机导体聚并苯 (即Li+在其分子表面的吸附 )从理论上进行探讨 ,找出Li+在聚并苯分子表面的稳定吸附位 .EHMO CO能带结构计算表明 :Li+吸附在聚并苯表面不同位置后 ,在多数情况体系的能隙略有增大 ,而在洞位时 ,能隙略减小 ,有利于导电性的提高 .作为电极材料 ,洞位是Li+吸附与脱附的最佳位置 .更多还原

【Abstract】 The doping behavior (adsorption behavior) of lithium cation (Li\++) on the surface of polyacene semiconductor was investigated by using quantum chemistry MNDO, CNDO/2 methods. The stable adsorption site of Li\++ over benzene ring was found. The calculation of EHMO\|CO energy band structure indicated that after Li\++ was adsorbed at different sites on the surface of polyacene, the energy gap(\%E\%\-g) of the system had a litte increase in most cases, but when Li\++ was adsorbed at hole site, the \%E\%\-g had a little decrease, which favores further improvement of conductive property. As an electrode material, the hole site may be the best site of Li\++ being adsorbed and desorbed.更多还原