Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system

Amara, Hakim; Roussel, Jean-Marc; Bichara, Christophe; Gaspard, Jean-Pierre; Ducastelle, F.

doi:10.1103/physrevb.79.014109

Cited by 113 publications

(124 citation statements)

References 138 publications

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“…This was used to study these systems at 1000 or 1500 K and provides good statistics for a variety of SWNT chiralities and initial distributions of the Ni atoms. This TB Hamiltonian has been developed specifically for nickel-carbon systems [13], and has been successfully used by Amara et al [12] to study the formation of graphitic carbon structures on Ni surfaces and clusters. Their study showed that solubility of carbon atoms in nickel is limited, but that carbon atoms are also stable at subsurface sites.…”

Section: Methodsmentioning

confidence: 99%

“…Simulations of the SWNT-Ni systems are based on a fourth moment TB approximation [12] combined with canonical MC [15]. This was used to study these systems at 1000 or 1500 K and provides good statistics for a variety of SWNT chiralities and initial distributions of the Ni atoms.…”

Section: Methodsmentioning

confidence: 99%

“…Previous calculations include density functional theory (DFT) geometry optimisation [5,6], molecular dynamics [7,8], direct dynamics based on tight binding [9] and DFT [10,11] forces, and tight binding Monte Carlo (TBMC) simulations [12][13][14]. For example, previous TBMC simulations at 1000 K showed that Ni atoms that are uniformly distributed over an SWNT wall aggregate and diffuse to the open end of the SWNT, where they remain for the remainder of the simulation [14].…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

et al. 2009

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Density functional theory (DFT) and tight binding (TB) models have been used to study systems containing single-walled carbon nanotubes (SWNTs) and metal clusters that are of relevance to SWNT growth and regrowth. In particular, TB-based Monte Carlo (TBMC) simulations at 1000 or 1500 K show that Ni atoms that are initially on the surface of the SWNT or that are clustered near the SWNT end diffuse to the nanotube end so that virtually none of the Ni atoms are located inside the nanotube. This occurs, in part, due to the lowering of the Ni atom energies when they retract from the SWNT to the interior of the cluster. Aggregation of the atoms at the SWNT end does not change the chirality within the simulation time, which supports the application of SWNT regrowth (seeded growth) as a potential route for chirality-controlled SWNT production. DFT-based geometry optimisation and direct dynamics at 2000 K show that Cr and Mo atoms in Cr 5 Co 50 and Mo 5 Co 50 clusters prefer to be distributed in the interior of the clusters. Extension of these calculations should deepen our understanding of the role of the various alloy components in SWNT growth.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

et al. 2009

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“…It was also found that for curved structures, the formation of Ni-C bonds is more efficient, and that C atoms prefer to be located in semioctahedral sites of Ni present on the surface. Amara et al [31] presented a model based on approximations, which provided an efficient tool to calculate the bonding energies in the Ni-C system and investigated the variation of the calculated energy of dissolution with the size of super cell. This model can be easily generalized to other metalcarbon systems.…”

Section: Discrete Computational Modelingmentioning

confidence: 99%

Simulation and modeling of carbon nanotube synthesis: current trends and investigations

Raji

Sobhan

2013

Nanotechnology Reviews

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A review of significant investigations reported on simulating the nucleation and growth processes of carbon nanotubes (CNTs) using different modeling techniques is presented here. Special emphasis is given to the chemical vapor deposition method, being the cheapest and most versatile of the fabrication methods. The modeling methods involve the conventional computational fluid dynamics approaches as well as discrete computation techniques. Some in-house investigations utilizing chemical kinetic modeling and discrete computations to predict the growth of CNTs using the chemical vapor deposition method are also discussed. The modeling and simulation techniques reviewed here are expected to assist in the design of chirality-specific single-walled CNT synthesis systems.

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“…The microscopic images of CNTs growing upon the catalytic nanoparticles [4] help to clarify how the models of the Me-CNT junction can be drawn. The optimal performance of carbon nanotubes requires control of their structural properties [5], , size, length, chirality, which remains a significant difficulty for the widespread application of CNTs in high-technology devices. The formation of SW CNTs mainly requires the presence of transition-metal element or alloy catalysts (Co, Ni, Fe, Y, etc.…”

Section: Introductionmentioning

confidence: 99%

Simulations on the mechanism of CNT bundle growth upon smooth and nanostructured Ni as well as θ-Al2O3 catalysts

Zhukovskii

Piskunov²,

Kotomin

et al. 2011

Open Physics

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In the current study, we have performed ab initio DFT calculations on the gradually growing 2D periodic models of capped single-wall carbon nanotubes (SW CNTs) upon their perpendicular junctions with the Ni(111) substrate, in order to understand the peculiarities of the initial stage of their growth on either smooth or nanostructured catalytic particles. Appearance of the adsorbed carbon atoms upon the substrate follows from the dissociation of CVD hydrocarbon molecules, e.g., CH4: (CH4)ads → (CH)ads+3Hads and (CH)ads → Cads+Hads. (Since the effective growth of CNTs upon Ni nanoparticles occur inside the nanopores of amorphous alumina, we have also simulated analogous surface reactions upon the θ-Al2O3(010) slabs). Association of the adsorbed carbon atoms upon the catalyst surface precedes further swelling of the (Cn)ads islands after appearance of pentagonal defects within a honeycomb sheet which are more probable upon the catalyst surface containing either defects or nanoclusters (as in the case of the nanostructured substrate). The gradual growth of the capped CNTs is considerably more effective upon the nanostructured Ni(111) substrate compared to a smooth nickel substrate (cf. values of CNT adhesion energy per boundary C atom for chiralities of either armchair-type, 4.04 vs. 2.51 eV, or zigzag-type, 4.61 vs. 2.14 eV, respectively). The electronic charge transfer from the Ni catalyst towards the CNTs has been calculated for both chiralities (> 1 e per C atom), i.e., quite strong chemical bonds are formed within the CNT/Ni(111) interconnects.

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Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system

Cited by 113 publications

References 138 publications

Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

Simulation and modeling of carbon nanotube synthesis: current trends and investigations

Simulations on the mechanism of CNT bundle growth upon smooth and nanostructured Ni as well as θ-Al2O3 catalysts

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