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.

• 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 .