Dr Michael Hunt m.r.c.hunt@durham.ac.uk
Associate Professor
Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes
Hunt, M.R.C.; Clark, S.J.
Authors
Professor Stewart Clark s.j.clark@durham.ac.uk
Professor
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 | Mar 28, 2024 |
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 |
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Copyright Statement
Reprinted with permission from the American Physical Society: Physical Review Letters 109, 265502 © 2012 by the American Physical Society. Readers may view, browse, and/or download material for temporary copying purposes only, provided these uses are for noncommercial personal purposes. Except as provided by law, this material may not be further reproduced, distributed, transmitted, modified, adapted, performed, displayed, published, or sold in whole or part, without prior written permission from the American Physical Society.
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