Quantum chemical studies on intercalation of lithium into polyacene

被引：5
|
作者：
Wang, RS [1 ]
Wang, CG [1 ]
Hu, LH [1 ]
Su, ZM [1 ]
Zhu, DX [1 ]
Zhang, XY [1 ]
机构：
[1] NE Normal Univ, Dept Chem, Changchun 130024, Peoples R China
来源：
SYNTHETIC METALS | 2001年 / 119卷 / 1-3期
关键词：
polyacenic semiconductor; conducting polymers; ab initio quantum chemical methods; Li-ion battery;
D O I：
10.1016/S0379-6779(00)01383-7
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structure and properties of Li-doped polyacenic semiconductor (PAS) material have been investigated. Quantum Chemical methods ab initio STO-3G were used to calculate electronic properties of PAS doped with lithium. The semiempirical MO method AMI was used to optimize the geometric parameters of PAS. The theoretical results showed that the doped lithium was neither in metallic nor ionic stale in deeply doped PAS (C2Li). The intercalated lithium formed polycenter bonds with carbon atoms, and made the interlayer distance of two parallel polyacenic rings decrease. On the other hand, the total energy of Li-doped PAS system decreased, and made the doped state stable. The theoretical results are in good agreements with the experiment.
引用
收藏
页码：223 / 224
页数：2
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