Defect Healing and Enhanced Nucleation of Carbon Nanotubes by Low-Energy Ion Bombardment

Neyts, Erik C.; Ostrikov, Kostya Ken; Han, Zhaojun; Kumar, Shailesh; Duin, Adri C. T. van; Bogaerts, Annemie

doi:10.1103/physrevlett.110.065501

Cited by 65 publications

(51 citation statements)

References 37 publications

(41 reference statements)

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“…Nevertheless, some systems have been studied and some interaction potentials have been proposed. Examples include Pt-carbon for, e.g., fuel cells [28,[63][64][65][66][67], metal-carbon for plasma catalysis [68][69][70] and nanotube growth [71][72][73][74]. Pt interactions with Al 2 O 3 and SiO 2 have also been studied, although to a lesser extent [75,76], as well as Pd on MgO and Al 2 O 3 [77,78].…”

Section: Molecular Dynamics Simulations For Magnetron Sputteringmentioning

confidence: 98%

“…Most studies, including most of the works cited above [28,[63][64][65][66][67][68][69][70][71][72][73][74][75][76][77][78], either focus on the reactivity of such clusters or on the structure of the clusters, as a function of the substrate structure and its temperature, and not on the actual deposition or growth process. Nevertheless, the studies available so far allows us to identify a number of trends, and demonstrate the usefulness of conducting MD simulations of nanocatalyst growth in the context of physical magnetron sputtering.…”

Section: Simulations Of Catalyst Nanoparticle Growth By Sputteringmentioning

confidence: 98%

“…Some potentials, such as the MEAM [53,54], COMB [51,58] and ReaxFF [45,[68][69][70][71][72][73][74] families, are indeed intended to be of a generic nature, in the sense that they are in principle capable of modeling any material, and not be confined to a specific class of materials, provided at least a suitable parametrization is developed. While a large number of elemental atom types can nowadays indeed be modeled using these potentials, constructing parametrizations for combinations of elements turns out to be more complex.…”

Section: Development Of Reactive Potentials For Catalysts and Catalysmentioning

confidence: 99%

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Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering

Brault

Neyts

2015

Catalysis Today

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a b s t r a c tMagnetron sputtering is a widely used physical vapor deposition technique for deposition and formation of nanocatalyst thin films and clusters. Nevertheless, so far only few studies investigated this formation process at the fundamental level. We here review atomic scale molecular dynamics simulations aimed at elucidating the nanocatalyst growth process through magnetron sputtering. We first introduce the basic magnetron sputtering background and machinery of molecular dynamics simulations, and then describe the studies conducted in this field so far. We also present a perspective view on how the field may be developed further.

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Section: Molecular Dynamics Simulations For Magnetron Sputteringmentioning

confidence: 98%

Section: Simulations Of Catalyst Nanoparticle Growth By Sputteringmentioning

confidence: 98%

Section: Development Of Reactive Potentials For Catalysts and Catalysmentioning

confidence: 99%

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Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering

Brault

Neyts

2015

Catalysis Today

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“…ReaxFF enabled MD simulations to reach beyond the time and length scales available to ab initio methods, which proved essential in modelling defective Ni surfaces and clusters exposing active sites on irregular surface terminations and cluster edges. The Ni/C/H parameter set was further utilised by Neyts et al 83 to model the effect of Ar + bombardment on CNT formation. Simulations showed that the energy of impinging Ar + ions can be tuned to break weak C-C bonds between undercoordinated C atoms, thus healing CNT defects.…”

Section: Applications Of Reaxffmentioning

confidence: 99%

The ReaxFF reactive force-field: development, applications and future directions

et al. 2016

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The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method. INTRODUCTIONAtomistic-scale computational techniques provide a powerful means for exploring, developing and optimizing promising properties of novel materials. Simulation methods based on quantum mechanics (QM) have grown in popularity over recent decades due to the development of user-friendly software packages making QM level calculations widely accessible. Such availability has proved particularly relevant to material design, where QM frequently serves as a theoretical guide and screening tool. Unfortunately, the computational cost inherent to QM level calculations severely limits simulation scales. This limitation often excludes QM methods from considering the dynamic evolution of a system, thus hampering our theoretical understanding of key factors affecting the overall behaviour of a material. To alleviate this issue, QM structure and energy data are used to train empirical force fields that require significantly fewer computational resources, thereby enabling simulations to better describe dynamic processes. Such empirical methods, including reactive force-field (ReaxFF), 1 trade accuracy for lower computational expense, making it possible to reach simulation scales that are orders of magnitude beyond what is tractable for QM.Atomistic force-field methods utilise empirically determined interatomic potentials to calculate system energy as a function of atomic positions. Classical approximations are well suited for nonreactive interactions, such as angle-strain represented by harmonic potentials, dispersion represented by van der Waals potentials and Coulombic interactions represented by various polarisation schemes. However, such descriptions are inadequate for modelling changes in atom connectivity (i.e., for modelling chemical reactions as bonds break and form). This motivates the

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“…In the last decade, low-temperature reactive plasmas have attracted a considerable attention for the controlled synthesis of vertically aligned carbon nanostructures, such as single-walled carbon nanotubes (SWCNTs) and carbon nanofibers (CNFs), [1][2][3][4][5][6][7][8][9][10][11][12][13] which are potentially attractive for many applications including nanoelectronics, field emission, nanocomposites, energy storage, sensors, biomedical device, and several others. [14][15][16][17][18][19][20][21][22][23][24] The significant recent interest in reactive plasmas for materials processing is due to their numerous remarkable characteristics.…”

Section: Introductionmentioning

confidence: 99%

Contribution of radicals and ions in catalyzed growth of single-walled carbon nanotubes from low-temperature plasmas

Marvi

Foroutan

et al. 2015

Physics of Plasmas

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K. (2015). Contribution of radicals and ions in catalyzed growth of single-walled carbon nanotubes from low-temperature plasmas. Physics of Plasmas, 22 013504-1-013504-10. Contribution of radicals and ions in catalyzed growth of single-walled carbon nanotubes from low-temperature plasmas AbstractThe growth kinetics of single-walled carbon nanotubes (SWCNTs) in a low-temperature, low-pressure reactive plasma is investigated using a multiscale numerical simulation, including the plasma sheath and surface diffusion modules. The plasma-related effects on the characteristics of SWCNT growth are studied. It is found that in the presence of reactive radicals in addition to energetic ions inside the plasma sheath area, the effective carbon flux, and the growth rate of SWCNT increase. It is shown that the concentration of atomic hydrogen and hydrocarbon radicals in the plasma plays an important role in the SWCNT growth. The effect of the effective carbon flux on the SWCNT growth rate is quantified. The dependence of the growth parameters on the substrate temperature is also investigated. The effects of the plasma sheath parameters on the growth parameters are different in low-and high-substrate temperature regimes. The optimum substrate temperature and applied DC bias are estimated to maximize the growth rate of the single-walled carbon nanotubes. Contribution of radicals and ions in catalyzed growth of single-walled carbon nanotubes from low-temperature plasmas The growth kinetics of single-walled carbon nanotubes (SWCNTs) in a low-temperature, low-pressure reactive plasma is investigated using a multiscale numerical simulation, including the plasma sheath and surface diffusion modules. The plasma-related effects on the characteristics of SWCNT growth are studied. It is found that in the presence of reactive radicals in addition to energetic ions inside the plasma sheath area, the effective carbon flux, and the growth rate of SWCNT increase. It is shown that the concentration of atomic hydrogen and hydrocarbon radicals in the plasma plays an important role in the SWCNT growth. The effect of the effective carbon flux on the SWCNT growth rate is quantified. The dependence of the growth parameters on the substrate temperature is also investigated. The effects of the plasma sheath parameters on the growth parameters are different in low-and high-substrate temperature regimes. The optimum substrate temperature and applied DC bias are estimated to maximize the growth rate of the single-walled carbon nanotubes.

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Defect Healing and Enhanced Nucleation of Carbon Nanotubes by Low-Energy Ion Bombardment

Cited by 65 publications

References 37 publications

Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering

Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering

The ReaxFF reactive force-field: development, applications and future directions

Contribution of radicals and ions in catalyzed growth of single-walled carbon nanotubes from low-temperature plasmas

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