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

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First-Principles Study of Li Doping in a Double-Wall Carbon Nanotube

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By performing first-principles calculatio ns,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 LiC4.74 which makes it a promising candidate for Li-ion battery materials.

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《中国物理快报：英文版》 |2009年第8期|284-287|共4页
作者
WEN Yan-Wei; LIU Hui-Jun; PAN Lu; TAN Xiao-Jian; SHI Jing;
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Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices Ministry of Education,Wuhan University,Wuhan 430072;

Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices Ministry of Education,Wuhan University,Wuhan 430072;

Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices Ministry of Education,Wuhan University,Wuhan 430072;

Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices Ministry of Education,Wuhan University,Wuhan 430072;

Department of Physics and Key Laboratory of Acoustic and Photonic Materials and Devices Ministry of Education,Wuhan University,Wuhan 430072;

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First-Principles Study of Li Doping in a Double-Wall Carbon Nanotube

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