| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-Principles Study of Li Doping in a Double-Wall Carbon Nanotube |
| WEN Yan-Wei, LIU Hui-Jun, PAN Lu, TAN Xiao-Jian, SHI Jing |
| Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices (Ministry of Education), Wuhan University, Wuhan 430072 |
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| Cite this article: |
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WEN Yan-Wei, LIU Hui-Jun, PAN Lu et al 2009 Chin. Phys. Lett. 26 087102 |
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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
73.22.-f
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Received: 08 April 2009
Published: 30 July 2009
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| PACS: |
71.20.Tx
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(Fullerenes and related materials; intercalation compounds)
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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