Publication details for Professor Stewart ClarkHunt, M.R.C. & Clark, S.J. (2012). Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes. Physical Review Letters 109(26): 265502.
- Publication type: Journal Article
- ISSN/ISBN: 0031-9007 (print), 1079-7114 (electronic)
- DOI: 10.1103/PhysRevLett.109.265502
- Further publication details on publisher web site
- Durham Research Online (DRO) - may include full text
Author(s) from Durham
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.