Extraordinarily long-ranged structural relaxation in defective achiral carbon nanotubes.
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.
Centre for Materials Physics, Department of Physics, Durham University, South Road, Durham DH1 3LE, United Kingdom. m.r.c.hunt@durham.ac.uk
Michael R C
MR
Hunt
Stewart J
SJ
Clark