Kinetics of 2D–3D transformations of carbon nanostructures

Lebedeva, Irina V.; Knizhnik, Andrey A.; Bagatur’yants, A. A.; Потапкин, Б. В.

doi:10.1016/j.physe.2007.09.155

Cited by 23 publications

(58 citation statements)

References 9 publications

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“…Though in this way we restrict the area of applicability of the potentials to carbon nanostructures, the description of these particular systems is improved. In addition to energetics of graphene edges and vacancy migration in graphene, we also fit the formation energy of atomic carbon chains, which often arise in carbon nanostructures at high temperature or under electron irradiation (see, e.g., papers on transformation of graphene flakes [51,[55][56][57] and amorphous carbon clusters [52] to fullerenes and reorganization of carbon nanotube structure upon cutting with a metal cluster [58]). The REBO-1990 potential [46] with the modified set of parameters is applied here for simulations of chain formation from GNRs.…”

Section: Introductionmentioning

confidence: 99%

“…Available DFT data on barriers of such processes for purely carbon systems are limited to the cases of simultaneous and complete reconstruction of the zigzag edge [53,60,61] and formation of the first [25,62,63] and second [62] pentagonheptagon pairs. Formation of atomic carbon chains at the graphene edges has been so far considered only using empirical potentials [56,57,64]. We present the results of DFT calculations on consecutive bond breaking at GNR edges leading to generation of carbon atomic chains of the length of up to 5 atoms.…”

Section: Introductionmentioning

confidence: 99%

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Long triple carbon chains formation by heat treatment of graphene nanoribbon: Molecular dynamics study with revised Brenner potential

Sinitsa

Lebedeva

Popov

et al. 2018

Carbon

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Long triple carbon chains formation by heat treatment of graphene nanoribbon: Molecular dynamics study with revised Brenner potential

Sinitsa

Lebedeva

Popov

et al. 2018

Carbon

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“…The first set is more accurate in bond lengths, while the second one in force constants. In the following we consider only the second set of parameters (Table III of Ref. [2]), which is commonly used in simulations for carbon nanostructures [11,12].…”

Section: Interatomic Potentials For Carbonmentioning

confidence: 99%

“…capable of describing formation and breaking of bonds between carbon atoms. The use of such reactive potentials is necessary in simulations of processes in graphene-based systems which actually occur with changes in the bond topology, such as rupture of graphene nanoribbons [9,10], trans-formation of graphene flakes into fullerenes under heat treatment [11,12] or structural rearrangements induced by electron irradiation [13,14], etc. Nevertheless, a very wide set of phenomena in graphene-based systems do not involve breaking or formation of bonds and are determined only by the elastic properties of graphene.…”

Section: Introductionmentioning

confidence: 99%

Elastic constants of graphene: Comparison of empirical potentials and DFT calculations

Lebedeva

Minkin

Popov

et al. 2019

Physica E: Low-dimensional Systems and Nanostructures

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The capacity of popular classical interatomic potentials to describe elastic properties of graphene is tested. The Tersoff potential, Brenner reactive bond-order potentials REBO-1990, REBO-2000, REBO-2002 and AIREBO as well as LCBOP, PPBE-G, ReaxFF-CHO and ReaxFF-C2013 are considered. Linear and non-linear elastic response of graphene under uniaxial stretching is investigated by static energy calculations. The Young's modulus, Poisson's ratio and high-order elastic moduli are verified against the reference data available from experimental measurements and ab initio studies. The density functional theory calculations are performed to complement the reference data on the effective Young's modulus and Poisson's ratio at small but finite elongations. It is observed that for all the potentials considered, the elastic energy deviates remarkably from the simple quadratic dependence already at elongations of several percent. Nevertheless, LCBOP provides the results consistent with the reference data and thus realistically describes in-plane deformations of graphene. Reasonable agreement is also observed for the computationally cheap PPBE-G potential. REBO-2000, AIREBO and REBO-2002 give a strongly non-linear elastic response with a wrong sign of the third-order elastic modulus and the corresponding results are very far from the reference data. The ReaxFF potentials drastically overestimate the Poisson's ratio. Furthermore, ReaxFF-C2013 shows a number of numerical artefacts at finite elongations. The bending rigidity of graphene is also obtained by static energy calculations for large-diameter carbon nanotubes. The best agreement with the experimental and ab initio data in this case is achieved using the REBO-2000, REBO-2002 and ReaxFF potentials. Therefore, none of the considered potentials adequately describes both in-plane and out-of-plane deformations of graphene.

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“…However, in reality most of the broken bonds are reformed before the next bond breaking event occurs, induced by irradiation over the timeframe of several seconds, as the bond re-formation reactions have very small energy barriers. 54,55 If a description of the bonds re-formation step is omitted in the simulations, the important reactions that lead to bond reconstruction are excluded completely and the unphysical growth of two and one-coordinate carbon atoms takes place ( Figure 6). It should also be noted that a simulation approach which includes relaxation processes within the MD technique is required to obtain a nanotube cap in the simulations of the initial stages of nanotube growth on nickel clusters.…”

Section: Verification Of the Computem Algorithmmentioning

confidence: 99%

The atomistic mechanism of carbon nanotube cutting catalyzed by nickel under an electron beam

et al. 2014

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The cutting of single-walled carbon nanotubes by an 80 keV electron beam catalyzed by nickel clusters is imaged in situ using aberration-corrected high-resolution transmission electron microscopy. Extensive molecular dynamics simulations within the CompuTEM approach provide insight into the mechanism of this process and demonstrate that the combination of irradiation and nickel catalyst is crucial for the cutting process to take place.The atomistic mechanism of cutting is revealed by detailed analysis of irradiation-induced reactions of bonds reorganization and atom ejection in the vicinity of the nickel cluster, showing a highly complex interplay of different chemical transformations catalysed by the metal cluster. One of the most prevalent pathways includes three consecutive stages: formation of polyyne carbon chains from carbon nanotube, dissociation of the carbon chains into single and pairs of adatoms adsorbed on the nickel cluster, and ejection of these adatoms leading to the cutting of nanotube. Significant variations in the atom ejection rate are discovered depending on the process stage and nanotube diameter. The revealed mechanism and kinetic characteristics of cutting process provide fundamental knowledge for the development of new methodologies for control and manipulation of carbon structures at the nanoscale.

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Kinetics of 2D–3D transformations of carbon nanostructures

Cited by 23 publications

References 9 publications

Long triple carbon chains formation by heat treatment of graphene nanoribbon: Molecular dynamics study with revised Brenner potential

Long triple carbon chains formation by heat treatment of graphene nanoribbon: Molecular dynamics study with revised Brenner potential

Elastic constants of graphene: Comparison of empirical potentials and DFT calculations

The atomistic mechanism of carbon nanotube cutting catalyzed by nickel under an electron beam

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