关键词: 第一性原理;石墨烯;硼(氮)掺杂石墨烯;Li吸附;电子结构

Abstract: The geometrical structures of Li atom adsorption on the most stable sites of pristine graphene and BC5, C5N surfaces were optimized by using first-principles method based on density functional theory(DFT).The band structures, density of states(DOS), charge transferring, electron density differences and binding energies of both pristine graphene and BC5, C5N were calculated theoretically.The results revealed that when the B-doping concentration is 16.67;, the adsorbing energy of Li atom on graphene will be remarkably enhanced； however, when the N-doping concentration is 16.67;, the adsorbing energy of Li atom on graphene will be decreased.Graphene-Li, BC5-Li and C5N-Li all have metal properties.There is mixed ionic and covalent bonds between Li and graphene, BC5 and C5N.

Key words: The geometrical structures of Li atom adsorption on the most stable sites of pristine graphene and BC5, C5N surfaces were optimized by using first-principles method based on density functional theory(DFT).The band structures, density of states(DOS), charge transferring, electron density differences and binding energies of both pristine graphene and BC5, C5N were calculated theoretically.The results revealed that when the B-doping concentration is 16.67;, the adsorbing energy of Li atom on graphene will be remarkably enhanced； however, when the N-doping concentration is 16.67;, the adsorbing energy of Li atom on graphene will be decreased.Graphene-Li, BC5-Li and C5N-Li all have metal properties.There is mixed ionic and covalent bonds between Li and graphene, BC5 and C5N.