Fig. 1. Pristine antimonene: (a) The top view; (b) the side view; (c) the band structure; (d) the density of states.本征锑烯　(a) 俯视图; (b) 侧视图; (c) 能带图; (d) 态密度图

Fig. 2. The antimonene structure of Li adsorbed on vacancy site: (a) The top view before optimization; (b) the top view after optimization; (c) the side view before optimization; (d) the side view after optimization.(a)和(c)分别为谷位吸附结构初始构型的俯视图和侧视图; (b)和(d)分别为其优化构型的俯视图和侧视图

Fig. 3. The antimonene structure of Li adsorbed on top site: (a) The top view before optimization; (b) the top view after optimization; (c) the side view before optimization; (d) the side view after optimization.(a) 和 (c) 分别为顶位吸附结构初始构型的俯视图和侧视图; (b) 和 (d) 分别为其优化构型的俯视图和侧视图

Fig. 4. The band structure and density of Li adsorbed antimonene: (a) The band structure; (b) the total density of states; (c) the partial density of states of Sb atom; (d) the partial density of states view of Li atom.谷位吸附构型　(a)能带图; (b)总态密度; (c) Sb分波态密度; (d) Li分波态密度

Fig. 5. The density of states of the Li adsorbed structure: (a) The total density of states; (b) the partial density of states of Sb atom; (c) the partial density of states view of Li atom.顶位吸附结构态密度图　(a)总态密度; (b) Sb分波态密度; (c) Li分波态密度

Fig. 6. The differential charge density of the Li adsorbed structure.谷位差分电荷密度

Fig. 7. The configurations of antimonene adsorbing three lithium atoms: (a) The top view before optimization; (b) the top view after optimization; (c) the side view before optimization; (d) the side view after optimization.(a)和(c)分别为锑烯吸附3个Li原子结构初始构型的俯视图和侧视图; (b)和(d)分别为其优化构型的俯视图和侧视图

Fig. 8. The configurations of antimonene adsorbing nine lithium atoms: (a) The top view before optimization; (b) the top view after optimization; (c) the side view before optimization; (d) the side view after optimization.(a)和(c)分别为锑烯吸附九个Li原子结构初始构型的俯视图和侧视图; (b)和(d)分别为其优化构型的俯视图和侧视图

Fig. 9. The density of states of antimonene adsorbing three lithium atoms: (a) The total density of states of the structure; (b) the partial density of states of Sb atom; (c) the partial density of states view of Li atom.锑烯吸附三个Li原子态密度图　(a) 吸附结构的总态密度图; (b) Sb原子的分波态密度; (c) Li原子的分波态密度

Fig. 10. The density of states of antimonene adsorbing nine lithium atoms: (a) The total density of states of the structure ; (b) the partial density of states of Sb atom; (c) the partial density of states view of Li atom.锑烯吸附九个Li原子态密度图　(a) 吸附体系的总态密度图; (b) 体系中Sb原子的分波态密度; (c) 体系中Li原子的分波态密度

Fig. 11. The Li diffusion path on antimonene: (a) The top view; (b) the side view.Li原子扩散迁移路径　(a) 俯视图; (b) 侧视图

Fig. 12. The diffusion energy barrier of Li atom.Li原子扩散迁移势垒