基于密度泛函理论(DFT)的第一性原理方法,对 Li 在未掺杂和 B(N)掺杂浓度为25％(原子分数)的石墨烯表面最稳定位置的吸附进行了结构优化,计算了本征石墨烯及 B(N)掺杂石墨烯吸附 Li 前后的能带结构、态密度、电荷转移、差分电荷密度和结合能。计算结果表明,B 掺杂浓度为25％(原子分数)时可显著提高石墨烯的 Li 吸附能,N 掺杂浓度为25％(原子分数)时减弱了石墨烯的 Li 吸附能。吸附 Li 后的石墨烯、BC3和 C3 N 体系均显示出金属性。
The geometrical structures of Li atom adsorption on the most stable sites of pristine and boron (nitro-gen)-doped concentration for 25% (atom fraction)graphene were optimized by using first principle method based on density functional theory (DFT).The band structures,density of states (DOS),electron transferring, electron density differences and binding energies of both pristine and boron (nitrogen)-doped graphene were cal-culated theoretically.The results revealed that when B-doped concentration which was 25% enhances remark-ably the adsorbing energy of Li atom on graphene.But the results suggest that when N-doped concentration which was 25% decreases the adsorbing energy of Li atom on graphene.After Li adsorbed on graphene,BC3 and C3 N they all have metal properties.
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