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American Physical Society, Physical Review Letters, 7(88), 2002

DOI: 10.1103/physrevlett.88.075506

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Ab InitioInvestigations of Lithium Diffusion in Carbon Nanotube Systems

Journal article published in 2002 by Vincent Meunier ORCID, Jeremy Kephart, Christopher Roland, Jerry Bernholc
This paper is available in a repository.
This paper is available in a repository.

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Data provided by SHERPA/RoMEO

Abstract

Li-nanotube systems can substantially improve the capacity of Li-ion batteries by utilizing both nanotube exteriors and interiors. Our ab initio simulations show that while Li motion through the sidewalls is forbidden, Li ions can enter tubes through topological defects containing at least nine-sided rings, or through the ends of open-ended nanotubes. Once inside, their motion is not diffusion limited. These results suggest that "damaging" nanotube ropes by either chemical or mechanical means will yield superior material for electrochemical storage.