聚并苯掺杂C_(60)作锂离子电池负极材料的理论与性能研究

Theoretical Studies on the Properties of Polyacene Doped with C_ (60) as the Anode of Lithium Ion Battery

在 AM1半经验方法水平上 ,对不同数目的 Li+ 位于 C6 0 笼内和笼外时形成的复合物进行几何优化 ,PAS负极材料由于掺杂 C6 0 而吸附更多的 Li+ ,并且 Li+ 容易嵌入到 C6 0 中 ,从理论上解释了聚并苯 (PAS)导电性能改善的原因 ,并对 PAS中掺杂 C6 0 的最佳比例进行了预测 .

According to semi empirical method of AM1, the compounds which are located inside or outside C 60 have been optimized. The results showed polyacenic semiconductor doped with C 60 could absorb much more lithium ion, and lithium ions are easy to inset C 60 . The reason of improvement of polyacenic semiconductor conducting properties was analyzed theoretically, and the best doping proportion of C 60 to polyacenic semiconductor was predicted.