First principles study of Li intercalated carbon nanotube ropes

Details First principles study of Li intercalated carbon nanotube ropes First principles study of Li intercalated carbon nanotube ropes

1999-10-09

arxiv.org/abs/cond-mat/9910143v2

Physics

Condensed Matter

12 pages, 4 figures

Scientific paper

10.1103/PhysRevLett.85.1706

We studied Li intercalated carbon nanotube ropes by using first principles methods. Our results show charge transfer between Li and C and small structural deformation of nanotube due to intercalation. Both inside of nanotube and the interstitial space are susceptible for intercalation. The Li intercalation potential of SWNT rope is comparable to that of graphite and almost independent of Li density up to around LiC$_2$, as observed in recent experiments. This density is significantly higher than that of Li intercalated graphite, making nanorope to be a promising candidate for anode material in battery applications.

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