Atomistic simulation of the growth of defect-free carbon nanotubes

Xu, Ziwei; Yan, Tianying

doi:10.1039/c5sc00938c

Cited by 45 publications

(52 citation statements)

References 79 publications

(128 reference statements)

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“…The solvation and precipitation processes of nitrogen in liquid boron are similar to the more widely studied carbon precipitation in metal nanodroplets in the context of CNT growth. [23][24][25][26][27][28] Our findings provide comprehensive evidence that nitrogen atoms segregate from liquid boron and organize into BN islands on the surface when the temperature is below 2400 K.…”

Section: Temperature Dependence Of Bn Organizationmentioning

confidence: 98%

Root-growth of boron nitride nanotubes: experiments and ab initio simulations

Santra

Yeh

et al. 2018

Nanoscale

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We have synthesized boron nitride nanotubes (BNNTs) in an arc in the presence of boron and nitrogen species. We find that BNNTs are often attached to large nanoparticles, suggesting that root-growth is a likely mechanism for their formation. Moreover, the tube-end nanoparticles are composed of boron, without transition metals, indicating that transition metals are not necessary for the arc synthesis of BNNTs. To gain further insight into this process we have studied key mechanisms for root growth of BNNTs on the surface of a liquid boron droplet by ab initio molecular dynamics simulations. We find that nitrogen atoms reside predominantly on the droplet surface where they organize to form boron nitride islands below 2400 K. To minimize contact with the liquid particle underneath, the islands assume non-planar configurations that are likely precursors for the thermal nucleation of cap structures. Once formed, the caps are stable and can easily incorporate nitrogen and boron atoms at their base, resulting in further growth. Our simulations support the root-growth mechanism of BNNTs and provide comprehensive evidence of the active role played by liquid boron.

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Section: Temperature Dependence Of Bn Organizationmentioning

confidence: 98%

Root-growth of boron nitride nanotubes: experiments and ab initio simulations

Santra

Yeh

et al. 2018

Nanoscale

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“…In addition to the static calculations, the MD simulation of the SWNT and graphene chemical vapor deposition (CVD) growth provides detailed in situ formation of the complicated high temperature processes at atomic level. While, because of the very limited time scale in the MD simulation, to achieve the high‐quality CNT and graphene was a big challenge before.…”

Section: Tds and Their Evolution In Graphene And Cntsmentioning

confidence: 99%

“…(c) A defect‐free SWNT with the length of ~4.5 nm is simulated. (Reprinted with permission from Ref . Copyright 2015 Royal Society of Chemistry) (d) The healing process of the pentagon with a dangling carbon atom on the graphene on Ni(111) surface.…”

Section: Tds and Their Evolution In Graphene And Cntsmentioning

confidence: 99%

Isomerization of sp²‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Liang

Ding

2016

WIREs Comput Mol Sci

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The structural transformation of various carbon nanomaterials, such as fullerene, carbon nanotube (CNT), and graphene, has been extensively studied both experimentally and theoretically. It was broadly recognized that the isomerization of the sp2‐hybridized carbon network through the generalized Stone–Wales transformation (GSWT), which is equivalent to a CC bond's in‐plane rotation, is the key mechanism facilitating most structural revolutions in carbon materials. The GSWT process also plays a crucial role in the shape change, defect healing and the growth in these carbon materials and may greatly affect their mechanical, chemical, and electronic performances. In this review, we summarize the previous studies on the GSWT and topological defects in the sp2 carbon network as well as the consequent results of sp2‐hybridized carbon materials’ isomerization, including structural shrinkage of the giant fullerenes and CNTs at high temperature, plastic deformation of CNTs, coalescence of the fullerenes and carbon peapods, topological defects evolution under high energetic irradiation, and healing of the defects during the chemical vapor deposition growth of CNT and graphene. This review provides a clear picture of the isomerization of the sp2‐hybridized carbon materials, from single step process until the large‐scale structural transformation, and many examples for the readers to get into the topic deeply step by step. WIREs Comput Mol Sci 2017, 7:e1283. doi: 10.1002/wcms.1283 This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science

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“…1a), similar to that reported in the previous studies 20 . The height of the dome-like C 24 on Cu surface is~0.6 Å, which is~50% of that of C 24 on a Ni (111) surface 42 . At 1300 K, the top layer of Cu atoms start to melt slightly with a small proportion of Cu atoms diffusing out of the surface to attach to the edge of C 24 (Fig.…”

Section: Sinking Of Carbon Nanoclustermentioning

confidence: 95%

Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

Zhao

Qiu

et al. 2020

npj Comput Mater

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Copper foil is the most promising catalyst for the synthesis of large-area, high-quality monolayer graphene. Experimentally, it has been found that the Cu substrate is semi-molten at graphene growth temperatures. In this study, based on a self-developed C-Cu empirical potential and density functional theory (DFT) methods, we performed systematic molecular dynamics simulations to explore the stability of graphene nanostructures, i.e., carbon nanoclusters and graphene nanoribbons, on semi-molten Cu substrates. Many atomic details observed in the classical MD simulations agree well with those seen in DFT-MD simulations, confirming the high accuracy of the C-Cu potential. Depending on the size of the graphene island, two different sunken-modes are observed: (i) graphene island sinks into the first layer of the metal substrate and (ii) many metal atoms surround the graphene island. Further study reveals that the sinking graphene leads to the unidirectional alignment and seamless stitching of the graphene islands, which explains the growth of large single-crystal graphene on Cu foil. This study deepens our physical insights into the CVD growth of graphene on semi-molten Cu substrate with multiple experimental mysteries well explained and provides theoretic references for the controlled synthesis of large-area single-crystalline monolayer graphene.

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Atomistic simulation of the growth of defect-free carbon nanotubes

Abstract: The atomistic simulation of defect-free SWCNT growth is realized for the first time after 12 years of continuous effort.

Cited by 45 publications

References 79 publications

Root-growth of boron nitride nanotubes: experiments and ab initio simulations

Root-growth of boron nitride nanotubes: experiments and ab initio simulations

Isomerization of sp²‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

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Atomistic simulation of the growth of defect-free carbon nanotubes

Abstract: The atomistic simulation of defect-free SWCNT growth is realized for the first time after 12 years of continuous effort.

Cited by 45 publications

References 79 publications

Root-growth of boron nitride nanotubes: experiments and ab initio simulations

Root-growth of boron nitride nanotubes: experiments and ab initio simulations

Isomerization of sp2‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

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Isomerization of sp²‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene