Epitaxial nucleation model for chiral-selective growth of single-walled carbon nanotubes on bimetallic catalyst surfaces

Dutta, Debosruti; Chiang, Wei‐Hung; Sankaran, R. Mohan; Bhethanabotla, Venkat R.

doi:10.1016/j.carbon.2012.03.051

Cited by 26 publications

(29 citation statements)

References 33 publications

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“…It has been shown that it is possible to affect the chirality of the growing SWNT by varying the experimental conditions, such as catalyst composition 12 14 15 16 52 53 54 55 temperature 56 , carbon precursor 10 17 , carrier gas pressure 57 , and catalyst support 11 18 . Concurrently, several reports have investigated the energetic stability of different chiralities 58 59 and their caps 60 61 62 63 , and some studies have also compared theoretical and experimental data in an effort to clarify the production of SWNTs of certain chiralities 64 65 . However, despite numerous studies on the production of SWNTs, a detailed understanding of the correlation between experiment and theory is lacking.…”

mentioning

confidence: 99%

On the Stability and Abundance of Single Walled Carbon Nanotubes

Hedman

Barzegar

Rosén

et al. 2015

Sci Rep

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Many nanotechnological applications, using single-walled carbon nanotubes (SWNTs), are only possible with a uniform product. Thus, direct control over the product during chemical vapor deposition (CVD) growth of SWNT is desirable, and much effort has been made towards the ultimate goal of chirality-controlled growth of SWNTs. We have used density functional theory (DFT) to compute the stability of SWNT fragments of all chiralities in the series representing the targeted products for such applications, which we compare to the chiralities of the actual CVD products from all properly analyzed experiments. From this comparison we find that in 84% of the cases the experimental product represents chiralities among the most stable SWNT fragments (within 0.2 eV) from the computations. Our analysis shows that the diameter of the SWNT product is governed by the well-known relation to size of the catalytic nanoparticles, and the specific chirality is normally determined by the product’s relative stability, suggesting thermodynamic control at the early stage of product formation. Based on our findings, we discuss the effect of other experimental parameters on the chirality of the product. Furthermore, we highlight the possibility to produce any tube chirality in the context of recent published work on seeded-controlled growth.

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confidence: 99%

On the Stability and Abundance of Single Walled Carbon Nanotubes

Hedman

Barzegar

Rosén

et al. 2015

Sci Rep

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“…Previous studies considered flat metallic surfaces as catalysts and tried to optimize the fit between the catalyst surface and the edge of the cap. 5,23 On a curved particle, as in this paper, a perfect fit between the edge of the nanotube cap and the catalyst particle is not possible, which increases the carbon-metal bond energies. The bond energies for armchair edges from Reich et al, derived for a flat Ni surface, range from E a = 0.12 eV to E a = 1.12 eV, comparing well to our average value E Ni 55 a = (0.32 ± 0.04) eV.…”

Section: Discussionmentioning

confidence: 87%

“…22 Another theoretical study attempted to explain the chirality enrichment on the NiFe alloy particles by the lower excess energies for certain chiralities. 23 The study, however, considered plane surfaces and elongated nanotube caps (non-minimal seed caps with only an inferior number of growth sites/kinks), which does not seem to be appropriate to describe the chirality selection on a catalyst particle. 23,24 In this paper we study the (5,5) armchair and (9, 0) zigzag carbon nanotube caps connected to various Ni, NiFe and Fe catalyst particles.…”

Section: Introductionmentioning

confidence: 99%

“…23 The study, however, considered plane surfaces and elongated nanotube caps (non-minimal seed caps with only an inferior number of growth sites/kinks), which does not seem to be appropriate to describe the chirality selection on a catalyst particle. 23,24 In this paper we study the (5,5) armchair and (9, 0) zigzag carbon nanotube caps connected to various Ni, NiFe and Fe catalyst particles. We calculate the average carbon-metal bond energies, adhesion energies and charge distributions using density functional theory.…”

Section: Introductionmentioning

confidence: 99%

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Nanotube caps on Ni, Fe, and NiFe nano particles: A path to chirality selective growth

Dumlich¹,

Robertson²,

Reich³

2013

Preprint

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Carbon nanotubes have properties depending on the arrangement of carbon atoms on the tube walls, called chirality. Also it has been tried to grow nanotubes of only one chirality for more than a decade it is still not possible today. A narrowing of the distribution of chiralities, however, which is a first step towards chirality control, has been observed for the growth of nanotubes on catalysts composed of nickel and iron. In this paper, we have calculated carbonmetal bond energies, adhesion energies and charge distributions of carbon nanotube caps on Ni, Fe and NiFe alloy clusters using density functional theory. A growth model using the calculated energies was able to reproduce the experimental data of the nanotube growth on the alloy catalysts. The electronic charge was found to be redistributed from the catalyst particles to the edges of the nanotube caps in dependence of the chiral angles of the caps increasing the reactivity of the edge atoms. Our study develops an explanation for the chirality enrichment in the carbon nanotube growth on alloy catalyst particles.

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“…This model was successfully used to explain the selective growth of (8,4) SWCNTs on NiFe bimetallic catalyst, with (8,4) cap matched with optimized lattice of Ni‐Fe. [ 90‐91 ] The catalyst template was also associated with the kinks of chiral SWCNTs, which was proposed by Ding et al . [ 92 ] They further demonstrated that in the VLS mode, the chirality was determined kinetically by the sixth pentagon, which means that chirality cannot be controlled in the VLS mode.…”

Section: Structure‐controlled Growth Of Carbon Nanotubes With Well‐defined Catalystsmentioning

confidence: 92%

Precise Synthesis of Carbon Nanotubes and One‐Dimensional Hybrids from Templates^†

et al. 2021

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Carbon nanotubes (CNTs) present unique properties determined by their chiral structure. The main hurdle towards the wide applications is the difficulty to control the structure of CNTs and their hybrids that determines the properties. Precise synthesis with well-defined templates is a promising approach to control the identical structure of carbon nanomaterials. In this review, we summarize main achievements on controlled synthesis of CNTs and hybrids on two aspects: chirality-specific growth of CNTs from well-defined catalysts and nanocarbon templates, atomically precise synthesis of one-dimensional (1D) materials with the templates of CNTs. In the chirality-controlled growth part, we focus on the design of structural templates and growth mechanisms. In the synthesis of CNT hybrids part, we organize the existing strategies based on types of 1D hybrids templated by CNTs, including confined nanotubes, linear carbon chains, nanowires, quasi-1D van der-Waals materials. The main advantages, challenges, and perspectives in further development are discussed.Xusheng Yang (top left) received his B.S. degree at Lanzhou University in 2019 and now is a M.S. candidate under Prof.

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Epitaxial nucleation model for chiral-selective growth of single-walled carbon nanotubes on bimetallic catalyst surfaces

Cited by 26 publications

References 33 publications

On the Stability and Abundance of Single Walled Carbon Nanotubes

On the Stability and Abundance of Single Walled Carbon Nanotubes

Nanotube caps on Ni, Fe, and NiFe nano particles: A path to chirality selective growth

Precise Synthesis of Carbon Nanotubes and One‐Dimensional Hybrids from Templates^†

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Epitaxial nucleation model for chiral-selective growth of single-walled carbon nanotubes on bimetallic catalyst surfaces

Cited by 26 publications

References 33 publications

On the Stability and Abundance of Single Walled Carbon Nanotubes

On the Stability and Abundance of Single Walled Carbon Nanotubes

Nanotube caps on Ni, Fe, and NiFe nano particles: A path to chirality selective growth

Precise Synthesis of Carbon Nanotubes and One‐Dimensional Hybrids from Templates†

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Product

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Precise Synthesis of Carbon Nanotubes and One‐Dimensional Hybrids from Templates^†