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Updated: May 14, 2026

Resonance Raman Spectroscopy of Extreme Nanowires and Other 1D Systems
Published on: April 28, 2016
Extraordinarily long-ranged structural relaxation in defective achiral carbon nanotubes
Michael R C Hunt1, Stewart J Clark
1Centre for Materials Physics, Department of Physics, Durham University, South Road, Durham DH1 3LE, United Kingdom. m.r.c.hunt@durham.ac.uk
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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