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

153 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)

Access to Document

10.1021/nn102095y

Cite this

@article{22c0b5451e024f93b95ca5f1a35e44f3,

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

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.",

author = "Neyts, {Erik C.} and Yasushi Shibuta and {Van Duin}, {Adri C.T.} and Annemie Bogaerts",

year = "2010",

month = nov,

day = "23",

doi = "10.1021/nn102095y",

language = "English (US)",

volume = "4",

pages = "6665--6672",

journal = "ACS nano",

issn = "1936-0851",

publisher = "American Chemical Society",

number = "11",

}

TY - JOUR

T1 - Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased monte carlo simulations

AU - Neyts, Erik C.

AU - Shibuta, Yasushi

AU - Van Duin, Adri C.T.

AU - Bogaerts, Annemie

PY - 2010/11/23

Y1 - 2010/11/23

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.

UR - http://www.scopus.com/inward/record.url?scp=78649608217&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=78649608217&partnerID=8YFLogxK

U2 - 10.1021/nn102095y

DO - 10.1021/nn102095y

M3 - Article

C2 - 20939511

AN - SCOPUS:78649608217

SN - 1936-0851

VL - 4

SP - 6665

EP - 6672

JO - ACS nano

JF - ACS nano

IS - 11

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this