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Department of Physics

Staff profile

Publication details for Professor Stewart Clark

Hunt, M.R.C. & Clark, S.J. (2012). Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes. Physical Review Letters 109(26): 265502.

Author(s) from Durham

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.