Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased monte carlo simulations

Erik C. Neyts; Yasushi Shibuta; Adri C.T. Van Duin; Annemie Bogaerts

doi:10.1021/nn102095y

Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased monte carlo simulations

Erik C. Neyts, Yasushi Shibuta, Adri C.T. Van Duin, Annemie Bogaerts

Research output: Contribution to journal › Article › peer-review

154 Scopus citations

Abstract

Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics-Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.

Original language	English (US)
Pages (from-to)	6665-6672
Number of pages	8
Journal	ACS nano
Volume	4
Issue number	11
DOIs	https://doi.org/10.1021/nn102095y
State	Published - Nov 23 2010

All Science Journal Classification (ASJC) codes

Materials Science(all)
Engineering(all)
Physics and Astronomy(all)

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10.1021/nn102095y

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abstract = "Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics-Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.",

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AU - Neyts, Erik C.

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AU - Van Duin, Adri C.T.

AU - Bogaerts, Annemie

PY - 2010/11/23

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N2 - Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics-Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.

AB - Metal-catalyzed growth mechanisms of carbon nanotubes (CNTs) were studied by hybrid molecular dynamics-Monte Carlo simulations using a recently developed ReaxFF reactive force field. Using this novel approach, including relaxation effects, a CNT with definable chirality is obtained, and a step-by-step atomistic description of the nucleation process is presented. Both root and tip growth mechanisms are observed. The importance of the relaxation of the network is highlighted by the observed healing of defects.

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Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased monte carlo simulations

Abstract

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