摘要By performing first-principles calculations, we study Li doping in a double-wall carbon nanotube where a (5,0) tube is confined inside a (14,0) tube. There are three possible sites for Li doping and two of them are energetically favorable. The change of energy band structure is closely related to the doping sites and the charge transfer is investigated. Bader charge analysis indicates that Li prefers to donate its electron to the inner (5,0) tube. Moreover, the Li capacity of the system can reach LiC4.75 which makes it a promising candidate for Li-ion battery materials.
Abstract：By performing first-principles calculations, we study Li doping in a double-wall carbon nanotube where a (5,0) tube is confined inside a (14,0) tube. There are three possible sites for Li doping and two of them are energetically favorable. The change of energy band structure is closely related to the doping sites and the charge transfer is investigated. Bader charge analysis indicates that Li prefers to donate its electron to the inner (5,0) tube. Moreover, the Li capacity of the system can reach LiC4.75 which makes it a promising candidate for Li-ion battery materials.
(Electronic structure of nanoscale materials and related systems)
引用本文:
WEN Yan-Wei;LIU Hui-Jun;PAN Lu;TAN Xiao-Jian;SHI Jing. First-Principles Study of Li Doping in a Double-Wall Carbon Nanotube[J]. 中国物理快报, 2009, 26(8): 87102-087102.
WEN Yan-Wei, LIU Hui-Jun, PAN Lu, TAN Xiao-Jian, SHI Jing. First-Principles Study of Li Doping in a Double-Wall Carbon Nanotube. Chin. Phys. Lett., 2009, 26(8): 87102-087102.
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