Ab initio study of relative motion of walls in carbon nanotubes

Bichoutskaia, Elena, Popov, Andrey M, El-Barbary, Ahlam, Heggie, Malcolm I and Lozovik, Yurii E (2005) Ab initio study of relative motion of walls in carbon nanotubes. Physical Review B, 71 (11). pp. 1134031-4. ISSN 1098-0121

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We study the interwall interaction and relative motion of walls in carbon nanotubes using density functional theory. The interwall interaction energy surface as a function of relative rotation and sliding of walls is calculated for the (5,5)@(10,10) nanotube. The barriers to relative rotation and sliding are estimated ab initio for the chiral walls of the (8,2)@(16,4) nanotube. These results are used to extract information on experimentally measurable quantities, such as threshold forces, diffusion coefficients, and mobilities of walls. Possible applications of these nanotubes in mechanical nanodevices are discussed. Two distinct regimes of the wall movement exist: athermal, forced movement (accelerating mode) and movement controlled by thermal diffusion (Fokker-Planck mode). We calculate the limits of these regimes from first principles.

Item Type: Article
Additional Information: ISI:000228065500029Keywords: DYNAMICS; NANOMACHINES; FULLERENES; FRICTION; ROTATION
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Malcolm Heggie
Date Deposited: 06 Feb 2012 20:18
Last Modified: 22 May 2012 13:57
URI: http://sro.sussex.ac.uk/id/eprint/25258
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