Theoretical study of the stability of defects in single-walled carbon nanotubes as a function of their distance from the nanotube end

Ding, Feng

doi:10.1103/physrevb.72.245409

Cited by 88 publications

(25 citation statements)

References 50 publications

(55 reference statements)

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“…265502-2 A similar variation in the monovacancy formation energy to that seen in the shortest tubes (i.e., those with a 5-1 db formation energy dominated by the first exponential term) was found for defects near nanotube ends by Ding [24] but in that study the geometry of the reconstruction differed with the distance of the defect from the nanotube end.…”

Section: Prl 109 265502 (2012) P H Y S I C a L R E V I E W L E T T Esupporting

confidence: 54%

Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes

Hunt

Clark

2012

Phys. Rev. Lett.

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. (2012) Reprinted with permission from the American Physical Society: Physical Review Letters 109, 265502 c 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, modied, adapted, performed, displayed, published, or sold in whole or part, without prior written permission from the American Physical Society.Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details.

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Section: Prl 109 265502 (2012) P H Y S I C a L R E V I E W L E T T Esupporting

confidence: 54%

Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes

Hunt

Clark

2012

Phys. Rev. Lett.

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“…Since it is apparent that SWCNT nucleation and growth are inherently defect-inducing processes, it is important to understand the mechanisms by which such defects are removed in situ. The defects may heal if the temperature during synthesis exceeds that required for cascades of Stone-Wales transformations [231,232]. However, in most of our QM/MD simulations, such healing appears to be slow compared to chaotic growth.…”

Section: Swcnt Growth: the Defect Problemmentioning

confidence: 93%

Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations

Irle

Page

Saha

et al. 2012

Practical Aspects of Computational Chemistry II

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We review our quantum chemical molecular dynamics (QM/MD)-based studies of carbon nanostructure formation under nonequilibrium conditions that were conducted over the past 10C years. Fullerene, carbon nanotube, and graphene formation were simulated on the nanosecond time scale, considering experimental conditions as closely as possible. An approximate density functional method was employed to compute energies and gradients on the fly in direct MD simulations, while the simulated systems were pushed away from equilibrium via carbon concentration or temperature gradients. We find that carbon nanostructure formation from feedstock particles involves a phase transition of sp to sp 2 carbon phases, which begins with the formation of Y-junctions, followed by a nucleus consisting of pentagons, hexagons, and heptagons. The dominance of hexagons in the synthesized

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“…It has been reported (Zhou, 1994;Ding, 2005) that single-walled and multi-walled carbon nanotubes contain local point defects. As a result, we need to know weather the postbuckling behavior of a pressure loaded carbon nanotube subjected to axial compression is still sensitive to this defect.…”

Section: Introductionmentioning

confidence: 98%

Postbuckling of double-walled carbon nanotubes with temperature dependent properties and initial defects under combined axial and radial mechanical loads

Shen

Zhang

2007

International Journal of Solids and Structures

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Buckling and postbuckling analysis is presented for a double-walled carbon nanotube subjected to combined axial and radial loads in thermal environments. The analysis is based on a continuum mechanics model in which each tube of a double-walled carbon nanotube is described as an individual orthotropic shell with presence of van der Waals interaction forces and the interlayer friction is negligible between the inner and outer tubes. The governing equations are based on higher order shear deformation shell theory with a von Kármán-Donnell-type of kinematic nonlinearity and include thermal effects. Temperature-dependent material properties, which come from molecular dynamics simulations, and initial point defect, which is simulated as a dimple on the tube wall, are both taken into account. A singular perturbation technique is employed to determine the interactive buckling loads and postbuckling equilibrium paths. The numerical illustrations concern the postbuckling response of perfect and imperfect, double-walled carbon nanotubes subjected to combined axial and radial mechanical loads under different sets of thermal environments. The results reveal that temperature change only has a small effect on the postbuckling behavior of the double-walled carbon nanotube. The axially-loaded doublewalled carbon nanotube subjected to radial pressure has an unstable postbuckling path, and the structure is imperfection-sensitive. In contrast, the pressure-loaded double-walled carbon nanotube subjected to axial compression has a very weak ''snap-through'' postbuckling path, and the structure is virtually imperfection-insensitive.

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Theoretical study of the stability of defects in single-walled carbon nanotubes as a function of their distance from the nanotube end

Cited by 88 publications

References 50 publications

Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes

Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes

Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations

Postbuckling of double-walled carbon nanotubes with temperature dependent properties and initial defects under combined axial and radial mechanical loads

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