Xiao-Wei Luan, Jian-Ping Sun, Fan-Song Wang, Hui-Lan Wei, Yi-Fan Hu. Density functional study of metal lithium atom adsorption on antimonene[J]. Acta Physica Sinica, 2019, 68(2): 026802-1
- Acta Physica Sinica
- Vol. 68, Issue 2, 026802-1 (2019)
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
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Table 1.
Properties of two Li adsorbed antimonene configurations.
锑烯吸附Li原子的两种结构的特性
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