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.
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|Record Created:||23 Jan 2013 09:35|
|Last Modified:||15 Dec 2015 09:50|
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