First-Principles Study of Li Doping in a Double-Wall Carbon Nanotube |
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Authors: | WEN Yan-Wei LIU Hui-Jun PAN Lu TAN Xiao-Jian SHI Jing |
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Affiliation: | Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices (Ministry of Education), Wuhan University, Wuhan 430072 |
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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. |
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Keywords: | 71.20.Tx')" >71.20.Tx ')" > 73.22.-f |
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