title: First-principles study of Li-intercalated carbon nanotube ropes
abstract: We studied Li-intercalated carbon nanotube ropes by first-principles methods. Results show charge transfer between Li and C and small structural deformation due to intercalation. Both the interior of the nanotube and the interstitial space are susceptible for intercalation. The Li intercalation potential of a single-walled nanotube rope is comparable to that of graphite and almost independent of the Li density up to around LiC2, as observed in recent experiments. This density is significantly higher than that of Li-intercalated graphite, making the nanorope a promising candidate for the anode material in battery applications.
authors.affiliation: Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA.
authors.initials: J
authors.lastname: Zhao
authors.initials: A
authors.lastname: Buldum
authors.initials: J
authors.lastname: Han
authors.lastname: Ping Lu J