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Direct ab-initio MD study on the diffusion of lithium ion on the Nano-Carbon Materials

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タイトル: Direct ab-initio MD study on the diffusion of lithium ion on the Nano-Carbon Materials
著者: Tachikawa, Hiroto / Iyama, Tetsuji / Kawabata, Hiroshi
発行日: 2008年 1月29日
引用: Nagasaki Symposium on Nano-Dynamics 2008 (NSND2008), pp.28-29
抄録: The diffusion dynamics of the Li^+ ion on carbon materials such as graphene and fullerene (C_<60>) have been investigated by means of direct molecular orbital-molecular dynamics (MO-MD) method. Simulation temperatures were chosen in the ranges 10-1200 K. The dynamics calculations showed that the diffusion coefficients for the Li^+ ion on the C_<60> surface are larger than those of the graphite surface at low temperature (below 300 K). Those of both C_<60> and graphene surface were almost equivalent at medium temperatures around 300 K. At higher temperatures (T > 300K), the coefficients for graphene surface were significantly larger than those of C_<60>. On the basis of theoretical results, we designed an ion switching molecular device composed of C_<60> and graphite sheet.
記述: Nagasaki Symposium on Nano-Dynamics 2008 (NSND2008) 平成20年1月29日(火)於長崎大学 Poster Presentation
URI: http://hdl.handle.net/10069/9841
資料タイプ: Conference Paper
出現コレクション:Nagasaki Symposium on Nano-Dynamics 2008 (NSND2008)

引用URI : http://hdl.handle.net/10069/9841



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