石墨烯
分子动力学
离子
锂(药物)
石墨
密度泛函理论
扩散
分子轨道
从头算
化学
化学物理
碳纤维
材料科学
计算化学
物理化学
分子
纳米技术
热力学
有机化学
物理
复合数
内分泌学
复合材料
医学
作者
Hiroshi Kawabata,Tetsuji Iyama,Hiroto Tachikawa
摘要
Hybrid density functional theory (DFT) calculations have been carried out for the lithium adsorbed on a fluorinated graphene surface (F-graphene, C96F24) to elucidate the effect of fluorination of amorphous carbon on the diffusion mechanism of lithium ion. Also, direct molecular orbital–molecular dynamics (MO–MD) calculation [H. Tachikawa and A. Shimizu: J. Phys. Chem. B 109 (2005) 13255] was applied to diffusion processes of the Li+ ion on F-graphene. The B3LYP/LANL2MB calculation showed that the Li+ ion is most stabilized around central position of F-graphene, and the energy was gradually instabilized for the edge region. The direct MO–MD calculations showed that the Li+ ion diffuses on the bulk surface region of F-graphite at 300 K. The nature of the interaction between Li+ and F-graphene was discussed on the basis of theoretical results.
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