Nucleation of Single-Walled Carbon Nanotubes

Fan, Xudong; Buczko, R.; Puretzky, Alexander A.; Geohegan, David B.; Howe, Jane Y.; Pantelides, Sokrates T.; Pennycook, Stephen J.

doi:10.1103/physrevlett.90.145501

Cited by 137 publications

(122 citation statements)

References 34 publications

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“…This fact is consistent with knowledge regarding the formation mechanism of fullerenes at high temperatures (Irle et al, 2006). The longevity of these pentagonal rings, however, is attributed to the high positive curvature of the catalyst nanoparticle surface (due to its small diameter) (Fan et al, 2003). In effect, the growing sp 2 -hybridised carbon network attempts to 'mould' itself to its supporting catalyst substrate from its very beginnings.…”

Section: Swnt Nucleation On Fe and Ni Catalysts Via Adsorption Of Gas-psupporting

confidence: 87%

Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth and Chirality-Control: Insights from QM/MD Simulations

Page¹,

Chandrakumar²,

Wang³

et al. 2011

Electronic Properties of Carbon Nanotubes

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Section: Swnt Nucleation On Fe and Ni Catalysts Via Adsorption Of Gas-psupporting

confidence: 87%

Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth and Chirality-Control: Insights from QM/MD Simulations

Page¹,

Chandrakumar²,

Wang³

et al. 2011

Electronic Properties of Carbon Nanotubes

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“…Despite tremendous efforts (1)(2)(3)(4), the growth mechanism remains unclear in significant details. Theory has been discussed mainly at the 2 distinct scales, continuum-phenomenological vapor-liquid-solid (VLS) model (5) and atomistic simulations (6)(7)(8)(9)(10)(11)(12)(13)(14). Here we invoke the concepts established for macroscopic crystals and transfer this to a nanotube viewing as having an axial screw dislocation.…”

mentioning

confidence: 99%

Dislocation theory of chirality-controlled nanotube growth

Ding

Harutyunyan

Yakobson

2009

Proc. Natl. Acad. Sci. U.S.A.

308

374

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The periodic makeup of carbon nanotubes suggests that their formation should obey the principles established for crystals. Nevertheless, this important connection remained elusive for decades and no theoretical regularities in the rates and product type distribution have been found. Here we contend that any nanotube can be viewed as having a screw dislocation along the axis. Consequently, its growth rate is shown to be proportional to the Burgers vector of such dislocation and therefore to the chiral angle of the tube. This is corroborated by the ab initio energy calculations, and agrees surprisingly well with diverse experimental measurements, which shows that the revealed kinetic mechanism and the deduced predictions are remarkably robust across the broad base of factual data.carbon ͉ catalysis ͉ kinetics ͉ nucleation ͉ synthesis

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“…In addition to experimental work, valuable information has been obtained by computational studies, spanning from first principles density functional theory (DFT) [22][23][24][25][26][27][28][29][30], via semi-empirical methods [31][32][33][34] to entirely empirical methods [35][36][37].…”

mentioning

confidence: 99%

First Principles Studies of the Effect of Nickel Carbide Catalyst Composition on Carbon Nanotube Growth

Börjesson

Bolton

2010

J. Phys. Chem. C

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Density functional theory calculations were used to investigate the stability of single walled carbon nanotubes (CNTs) attached to nanoparticles. The total energies and the adhesion energies between the CNTs and the nanoparticles were calculated for systems where the nanoparticles were either pure Ni or Ni carbide. It was found that the adhesion between the CNT and a pure Ni cluster is stronger than between the same CNT and a Ni-carbide cluster although the energy difference was small compared to the total adhesion energies. This adhesion strength implies that CNTs are likely to remain attached to both pure Ni and Ni-carbide clusters and that either pure Ni or Ni-carbide clusters may be docked onto the open CNT ends to achieve continued growth or electronic contacts between CNTs and electrode materials. The system with a CNT attached to a pure Ni cluster was found to be energetically favoured compared to a system containing the same CNT attached to a Ni carbide. The difference in total energy implies that a CNT should act as a sink for C atoms dissolved in the Ni-carbide cluster which means that the dissolved C atoms will be drained from the cluster, yielding a pure metal in the zero Kelvin thermodynamic limit. It is argued that this draining procedure is likely to occur even if carbon is added to the cluster at a proper rate, e.g. during CNT growth.

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Nucleation of Single-Walled Carbon Nanotubes

Cited by 137 publications

References 34 publications

Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth and Chirality-Control: Insights from QM/MD Simulations

Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth and Chirality-Control: Insights from QM/MD Simulations

Dislocation theory of chirality-controlled nanotube growth

First Principles Studies of the Effect of Nickel Carbide Catalyst Composition on Carbon Nanotube Growth

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