Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes

Hunt, M.R.C.; Clark, S.J.

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.

Citation

Hunt, M., & Clark, S. (2012). Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes. Physical Review Letters, 109(26), Article 265502. https://doi.org/10.1103/physrevlett.109.265502

• Journal Article Type: Article
• Publication Date: Dec 26, 2012
• Deposit Date: Jan 18, 2013
• Publicly Available Date: Jan 24, 2013
• Journal: Physical Review Letters
• Print ISSN: 0031-9007
• Electronic ISSN: 1079-7114
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 109
• Issue: 26
• Article Number: 265502
• DOI: https://doi.org/10.1103/physrevlett.109.265502
• Public URL: https://durham-repository.worktribe.com/output/1467679