First-Principles Study of Li-Intercalated Carbon Nanotube Ropes

Jijun Zhao; Alper Buldum; Jie Han; Jian Ping Lu

doi:10.1103/PhysRevLett.85.1706

First-Principles Study of Li-Intercalated Carbon Nanotube Ropes

Jijun Zhao, Alper Buldum, Jie Han, and Jian Ping Lu

Phys. Rev. Lett. 85, 1706 – Published 21 August 2000

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 ${LiC}_{2}$ , 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.

Received 11 October 1999

DOI:https://doi.org/10.1103/PhysRevLett.85.1706

Authors & Affiliations

Jijun Zhao^1,*, Alper Buldum¹, Jie Han², and Jian Ping Lu^1,†

¹Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599
²NASA Ames Research Center, Mail Stop T27A-1, Moffett Field, California 94035

^*Email address: zhaoj@physics.unc.edu
^†Email address: jpl@physics.unc.edu