Classical molecular dynamics for the formation process of a fullerene molecule

Makino, Satoshi; Oda, Tetsuji; Hiwatari, Yasuaki

doi:10.1016/s0022-3697(97)00093-0

Cited by 8 publications

(11 citation statements)

References 9 publications

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“…The majority, 7 out of 8, of the fullerenes formed contain structural defects such as single one-coordinated atoms and 7-rings. The presence of multiple defects in the structure of fullerenes formed is in agreement with other MD simulations of fullerene formation from carbon vapor [17][18][19][20][21][22][23]26 , graphene flakes 29,30 , a short carbon nanotube with open ends 27,28 and a small nanodiamond cluster 31 . Figure 3 shows the defects of the fullerene structure at the moment of fullerene shell formation.…”

Section: Resultssupporting

confidence: 89%

“…The number N3a of three-coordinated atoms which belong to the amorphous domain, the total number Nr of 3-, 4-, 8-and 9-rings and the potential energy E of the system per atom decrease drastically during this stage as shown in Figure 1i,j,k and Figure S2i,j,k and S3i,j,k in Supporting Information. Clusters with the sp 2 structure and chains attached typically at both ends [18][19][20][21]26 or at one end [22][23][24] were revealed also in classical MD [18][19][20][21] and TBMD [22][23][24]26 simulations of fullerene formation starting from carbon vapor. Therefore, the results obtained here and discussed below including the information on the last events of chain atom insertion into the forming sp 2 shell and defects remaining after the shell formation may be also applicable to fullerene formation in arc discharge and by laser ablation of carbon material.…”

Section: Resultsmentioning

confidence: 99%

“…Since the experimental observation of individual bond rearrangement reactions for chaotic environment of fullerenes formation are hardly possible, the methods of atomistic modelling can be helpful. A set of works is devoted to molecular dynamics (MD) simulations of fullerene formation starting from carbon vapor [17][18][19][20][21][22][23][24][25][26] , short carbon nanotubes 27,28 , graphene flake 29,30 and a small nanodiamond cluster 31 . The simulation of processes similar to the fullerene formation such as the transformation of amorphous carbon 32,33 and nanodiamonds 32,34 to multishell carbon nanoparticles (onions) and graphitization of nanodiamonds of several nanometers in size 35,36 should also be mentioned.…”

Section: Introductionmentioning

confidence: 99%

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Transformation of Amorphous Carbon Clusters to Fullerenes

et al. 2017

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ABSTRACT. Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that fullerene formation occurs in two stages. Firstly, fast transformation of the initial amorphous structure into a hollow sp 2 shell with a few chains attached occurs with a considerable decrease of the potential energy and the number of atoms belonging to chains and to the amorphous domain. Then, insertion of remaining carbon chains into the sp 2 network takes place at the same time with the fullerene shell formation. Two types of defects remaining after the formation of the fullerene shell are revealed: 7-membered rings and single one-coordinated atoms. One of the fullerene structures obtained contains no defects at all, which demonstrates that defect-free carbon cages can be occasionally formed from amorphous precursors directly without defect healing. No structural changes are observed after the fullerene formation, suggesting that defect healing is a slow process in comparison with the fullerene shell formation. The schemes of the revealed reactions of chain atoms insertion into the fullerene shell just before its completion are presented. The results of the performed simulations are summarized within the paradigm of fullerene formation due to selforganization of the carbon system.

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Section: Resultssupporting

confidence: 89%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Transformation of Amorphous Carbon Clusters to Fullerenes

et al. 2017

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“…MD simulations of fullerene formation as a result of selforganization of initially chaotic carbon systems also demonstrate that formation of both even and odd fullerenes takes place. [2,24,29,3031,32] MD simulations devoted to formation of initial fullerene shells through self-organization of carbon vapor [24,25,29,30,33,34,35,36,37] and transformation of amorphous carbon clusters, [2,23,28] graphene flakes, [8,38] short carbon nanotubes with open ends, [39,40] and small nanodiamond clusters [41] to fullerenes indicate that such initial shells (just after complete formation of the sp 2 structure) contain not only adjacent pentagons but also numerous structural defects like heptagons, octagons and so on. There are no reasons to suppose that the initial fullerene shell formed as a result of self-organization has the perfect structure consisting only of pentagons and hexagons, all the more, to suppose absence of adjacent pentagons.…”

Section: Self-organization Paradigm Of Fullerene Formationmentioning

confidence: 99%

Multiscale modeling strategy to solve fullerene formation mystery

Popov

Lebedeva

Вырко

et al. 2021

Fullerenes, Nanotubes and Carbon Nanostructures

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Since fullerene formation occurs under conditions where direct observation of atomic-scale reactions is not possible, modeling is the only way to reveal atomistic mechanisms which can lead to selection of abundant fullerene isomers (like C 60 -I h ). In the present paper we review the results obtained for different atomistic mechanisms by various modeling techniques. Although it seems that atomic-scale processes related to odd fullerenes (such as growth by consecutive insertions of single carbon atoms and rearrangements of the sp 2 structure promoted by extra sp atoms) provide the main contribution to selection of abundant isomers, at the moment there is no conclusive evidence in favor of any particular atomistic mechanism. Thus, the following multiscale modeling strategy to solve the mystery of the high yield of abundant fullerene isomers is suggested. On the one hand, sets of reactions between fullerene isomers can be described using theoretical graph techniques. On the other hand, reaction schemes can be revealed by classical molecular dynamics simulations with subsequent refinement of the activation barriers by ab initio calculations. Based on the reaction sets with the reaction probabilities derived in this way, the different atomistic mechanisms of abundant fullerene isomer selection can be compared using kinetic models.

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“…Brenner type potentials have been notably used to study energetic and mechanical properties of nanotubes [63], the formation process of fullerenes [31,64] but also to describe reactivity and formation of pure carbon clusters or hydrocarbons in the astrophysical context [14,65], making it a natural choice also for the present investigation. Moreover it has been shown that the REBO potential gives better results to describe small carbon clusters compared with other bond-order potentials [66].…”

Section: B Potential Energy Surface For Carbon Clustersmentioning

confidence: 99%

Simulating the structural diversity of carbon clusters across the planar-to-fullerene transition

et al. 2019

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Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C n clusters with n = 24, 42, and 60. All the minima were sorted in energy and analyzed using order parameters to monitor the evolution of their structural and chemical properties. The structural diversity measured by the fluctuations in these various indicators is found to increase significantly with energy, the number of carbon rings, especially 6-membered, exhibiting a monotonic decrease in favor of low-coordinated chains and branched structures. A systematic statistical analysis between the various parameters indicates that energetic stability is mainly driven by the amount of sp 2 hybridization, more than any geometrical parameter. The astrophysical relevance of these results is discussed in the light of the recent detection of C 60 and C + 60 fullerenes in the interstellar medium.

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Classical molecular dynamics for the formation process of a fullerene molecule

Cited by 8 publications

References 9 publications

Transformation of Amorphous Carbon Clusters to Fullerenes

Transformation of Amorphous Carbon Clusters to Fullerenes

Multiscale modeling strategy to solve fullerene formation mystery

Simulating the structural diversity of carbon clusters across the planar-to-fullerene transition

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