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Extraordinarily long-ranged structural relaxation in defective achiral carbon nanotubes.

Hunt, M.R.C. and Clark, S.J. (2012) 'Extraordinarily long-ranged structural relaxation in defective achiral carbon nanotubes.', Physical review letters., 109 (26). p. 265502.


We present a systematic ab initio density functional theory–based study which demonstrates that even one of the simplest defects in single-wall carbon nanotubes, the reconstructed monovacancy (a pentagonal ring and a single dangling bond known as a 5-1db defect), leads to extraordinarily long-ranged structural distortions. We show that relaxation due to reconstruction can only be modeled accurately through a careful selection of boundary conditions and an appropriately long nanotube fragment.

Item Type:Article
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Publisher statement:Reprinted with permission from the American Physical Society: Physical Review Letters 109, 265502 © 2012 by the American Physical Society. Readers may view, browse, and/or download material for temporary copying purposes only, provided these uses are for noncommercial personal purposes. Except as provided by law, this material may not be further reproduced, distributed, transmitted, modified, adapted, performed, displayed, published, or sold in whole or part, without prior written permission from the American Physical Society.
Date accepted:No date available
Date deposited:24 January 2013
Date of first online publication:December 2012
Date first made open access:No date available

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