中文摘要：

采用基于密度泛函理论的第一性原理计算了空位和B、N、A1、P掺杂对IJi在石墨烯上吸附的影响，结果表明：Li原子在完整石墨烯上吸附的稳定位置为心位，吸附高度在覆盖度低于1／40ML时趋于恒值；B、N、P原子掺杂比Al掺杂石墨烯容易；杂质类型对Li在石墨烯上的吸附位置有显著的影响；空位和B、A1、P替位掺杂均加强了Li在石墨烯上的吸附，A1替位掺杂对Li在石墨烯上吸附的影响相对较大；A1、P掺杂改变了Li的稳定吸附位置（由心位移到顶位）；Li在空位缺陷和N掺杂石墨烯上吸附后，两体系具有磁性，IJi吸附在B—graphene、A1-graphene、P—graphene体系磁矩为零，不显示磁性。

英文摘要：

The first - principles based on the density functional theory are adopted to study the effects of boron, nitrogen, aluminum, phosphorus doping and vacancy on Li adsorption on graphene. We find that the Li atom, sitting above the hollow site of defect - free graphene, was the most stable configuration. Adsorption height tends to be constant value in the coverage less than 1/40ML. B, N and P doping graphene system is relatively stable while A1 doping graphene system is not. The effect is stronger for Li adsorption position on graphene for different types of impurity. Substituting with B, A1, P atom and vacancy enhance the Li adsorption on gra- phene, and the effect of A1 doping is more effective than the other dopants. A1 and P doping induces a stable Li adsorption position from the hollow site to the top site. No magnetic moment is observed in Li adsorbed on B, A1 and P doping graphene, while there is net magnetism in Li adsorbed on N doping graphene and vacancy defect.