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Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes

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

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Authors



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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