Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes

Michael R. C. Hunt and Stewart J. Clark
Phys. Rev. Lett. 109, 265502 – Published 26 December 2012
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Abstract

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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  • Received 18 April 2012

DOI:https://doi.org/10.1103/PhysRevLett.109.265502

© 2012 American Physical Society

Authors & Affiliations

Michael R. C. Hunt* and Stewart J. Clark

  • Centre for Materials Physics, Department of Physics, Durham University, South Road, Durham DH1 3LE, United Kingdom

  • *m.r.c.hunt@durham.ac.uk

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Issue

Vol. 109, Iss. 26 — 28 December 2012

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