caa a22 4500 463226348 CHVBK 20180405153228.0 cr unu---uuuuu 170326e20070901xx s 000 0 eng 10.1007/s10853-006-1124-2 doi (NATIONALLICENCE)springer-10.1007/s10853-006-1124-2 Study on thermal behaviors of Li/H atom in the bulk graphite by molecular dynamics method [Elektronische Daten] [Bin Deng, Ke Ding, Zhi-Wei Wu, Li-Ying Shan, P. Lim, Chang-Xin Gu] A system with periodical structure of graphite, in which a Li or H atom is set in the center of the supercell, has been simulated by molecular dynamics method to study the thermal diffusion of Li and H in the bulk graphite. It is found that the rates of diffusion of both Li and H atoms increase with the increase of the simulation temperature: from 50K to 200K, and the specific diffusive rates and behaviors for Li and H are different according to their trajectories. The diffusive curves for Li can be classified into three types, while H has only one type of diffusive curve, which shows that the interaction between Li and carbon is weaker than that between H and carbon. The conductive band gap of graphite is also calculated by the extended Hückel method. The gap is broadened by about 0.1eV when graphite is intercalated with H, but the gap remains unchanged when graphite is intercalated with Li. It indicates that the addition of Li does not influence the conduction characteristic of graphite while that of H does. Thus Li-GIC (Graphite Intercalated Compound) is proposed to be a favorable material for the electrode. Springer Science+Business Media, LLC, 2007 Deng Bin Department of Materials Science, Fudan University, 200433, Shanghai, China aut Ding Ke Department of Materials Science, Fudan University, 200433, Shanghai, China aut Wu Zhi-Wei Department of Materials Science, Fudan University, 200433, Shanghai, China aut Shan Li-Ying Department of Materials Science, Fudan University, 200433, Shanghai, China aut Lim P. Department of Physics, Hong Kong Baptist Universtiy, Kowloong, Hong Kong, China aut Gu Chang-Xin Department of Materials Science, Fudan University, 200433, Shanghai, China aut Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/18(2007-09-01), 7972-7976 0022-2461 42:18<7972 2007 42 10853 https://doi.org/10.1007/s10853-006-1124-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-006-1124-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Deng Bin Department of Materials Science, Fudan University, 200433, Shanghai, China aut NATIONALLICENCE 700 1- Ding Ke Department of Materials Science, Fudan University, 200433, Shanghai, China aut NATIONALLICENCE 700 1- Wu Zhi-Wei Department of Materials Science, Fudan University, 200433, Shanghai, China aut NATIONALLICENCE 700 1- Shan Li-Ying Department of Materials Science, Fudan University, 200433, Shanghai, China aut NATIONALLICENCE 700 1- Lim P. Department of Physics, Hong Kong Baptist Universtiy, Kowloong, Hong Kong, China aut NATIONALLICENCE 700 1- Gu Chang-Xin Department of Materials Science, Fudan University, 200433, Shanghai, China aut NATIONALLICENCE 773 0- Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/18(2007-09-01), 7972-7976 0022-2461 42:18<7972 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer