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Li Uptake in Carbon Nanotube Systems: A First Principles Investigation

Published online by Cambridge University Press:  15 March 2011

Vincent Meunier ,
Jeremy Kephart ,
Christopher Roland  and
Jerry Bernholc
Vincent Meunier
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695-8202, USA
Jeremy Kephart
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695-8202, USA
Christopher Roland
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695-8202, USA
Jerry Bernholc
Affiliation:
Department of Physics, North Carolina State University Raleigh, NC 27695-8202, USA
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Abstract

Carbon nanotube systems can substantially increase their capacity for Li ion uptake, provided that the nanotube interiors become accessible to the ions. We examine theoretically, with ab initio simulations, the ability of Li ions to enter a nanotube interior. While our calculations show that it is quite unlikely for the ions to pass through pristine nanotubes, they are much more likely to enter via large-sized topological defects consisting of at least 9- or more membered rings. It is unlikely that such defects are formed spontaneously, but it may be possible to induce such topological defects by violent non-equilibrium means such as ball milling, chemical means and/or ion bombardment. Indeed, recent experiments on ball milled nanotube samples do report an important increase in the Li ion uptake.

Type
Article
Information
MRS Online Proceedings Library (OPL) , Volume 706: Symposium Z – Making Functional Materials with Nanotubes , 2001 , Z8.8.1
Copyright
Copyright © Materials Research Society 2002

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