石墨嵌锂行为的第一性原理计算研究  

Study on first-principles calculations of graphite intercalated by lithium

作　　者：胡军平[1,2] 欧阳楚英[1,2] 雷敏生[1,2] 

机构地区：[1]江西师范大学物理与通信电子学院,江西南昌330022 [2]江西省光电子重点实验室,江西南昌330022

出　　处：《电源技术》2011年第7期775-777,共3页Chinese Journal of Power Sources

基　　金：国家自然科学基金(10605023);江西省教育厅科技项目(GJJ10398)

摘　　要：采用基于密度泛涵理论的第一性原理赝势法对石墨晶体嵌锂的几何结构、电子结构和平均嵌入电压进行了比较系统的研究。研究表明,双层石墨通过改变C-C层间距和C-C键长来达到最稳定的状态。电子结构分析表明,石墨及嵌锂石墨是良好的导体。随着石墨嵌锂数的增加,平均嵌入电压降低,当嵌锂状态达到Li6C 36时,其平均嵌入电压接近0 V,说明LiC 6是石墨嵌锂的理论极限,结果和实验吻合。The geometric structure,the electronic structure and lithium average intercalation voltage of graphite intercalated by lithium was studied by first-principles based on density functional theory and pseudopotentials.The results show that the double layers graphite reach the most stable state by changing the C-C layer distance and C-C bond length.The electronic structure analyses show that graphite and graphite intercalated by lithium are good conductors.Lithium average intercalation voltage reduce with the increase of lithium number,the voltage is close to 0 V when the intercalation state comes to Li6C36,which illuminates that LiC6 is the theory limit of graphite intercalating lithium,agreeing with experimental results.

关 键 词：石墨 第一性原理 电子结构 平均嵌锂电压 

分 类 号：TM912.9[电气工程—电力电子与电力传动]