Interaction and Concerted Diffusion of Lithium in a (5,5) Carbon Nanotube

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Engineering
Materials Science and Engineering
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Alonso, J. A.
Cawkwell, M.
Girifalco, Louis A.
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The interaction and diffusion of lithium atoms in a (5,5) carbon nanotube is studied using density-functional theory. The Li-nanotube interaction perpendicular to the tube axis for a single Li inside and outside the tube is calculated and compared with the Li-graphene interaction obtained using the same technique. Both interactions are similar in the repulsive region but exhibit differences in their attractive part. Nevertheless, they can be described using a common parametrization. The Li-Li interaction is calculated as a function of their separation inside the tube. This interaction is similar to a screened repulsive Coulomb potential at small separations. However, at larger separations, the Li-Li interaction does not vanish and shows residual oscillations. This repulsive long-ranged interaction favors concerted diffusion of many Li atoms compared to the independent diffusion of individual Li inside the tube.

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2008-09-25
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Suggested Citation: M. Khantha, N.A. Cordero, J.A. Alonso, M. Cawkwell and L.A. Girifalco. (2008). "Interaction and concerted diffusion of lithium in a (5,5) carbon nanotube." Physical Review B. 78, 115430. © 2008 The American Physical Society http://dx.doi.org/10.1103/PhysRevB.78.115430.
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