Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review

Stephan Irle; Yasuhito Ohta; Yoshiko Okamoto; Alister J. Page; Ying Wang; Keiji Morokuma

doi:10.1007/s12274-009-9078-8

Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review

Stephan Irle, Yasuhito Ohta, Yoshiko Okamoto, Alister J. Page, Ying Wang, Keiji Morokuma

Research output: Contribution to journal › Review article › peer-review

53 Scopus citations

Abstract

We present a brief review of the most important efforts aimed at simulating single-walled carbon nanotube (SWNT) nucleation and growth processes using molecular dynamics (MD) techniques reported in the literature. MD simulations allow the spatio-temporal movement of atoms during nonequilibrium growth to be followed. Thus, it is hoped that a successful MD simulation of the entire SWNT formation process will assist in the design of chirality-specific SWNT synthesis techniques. We give special consideration to the role of the metal catalyst particles assumed in standard theories of SWNT formation, and describe the actual metal behavior observed in the reported MD simulations, including our own recent quantum chemical MD simulations. It is concluded that the use of a quantum potential is essential for a qualitatively correct description of the catalytic behavior of the metal cluster, and that carbide formation does not seem to be a necessary requirement for nucleation and growth of SWNTs according to our most recent quantum chemical MD simulations.

Original language	English
Pages (from-to)	755-767
Number of pages	13
Journal	Nano Research
Volume	2
Issue number	10
DOIs	https://doi.org/10.1007/s12274-009-9078-8
State	Published - Oct 2009
Externally published	Yes

Funding

This work was in part supported by a Core Research for Evolutional Science and Technology (CREST) grant in the Area of High Performance Computing for Multi-Scale and Multi-Physics Phenomena from the Japan Science and Technology Agency (JST). One of the authors (SI) also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. Our own simulations were performed in part using the computer resources at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes for Natural Sciences, and at the Academic Center for Computing and Media Studies (ACCMS) at Kyoto University.

Keywords

Carbon nanotubes
Molecular dynamics
Quantum chemistry
Reactive force fields
Transition metal catalysis

Access to Document

10.1007/s12274-009-9078-8

Cite this

@article{03f884840d5d4f708e22ab9abafc9dfd,

title = "Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review",

abstract = "We present a brief review of the most important efforts aimed at simulating single-walled carbon nanotube (SWNT) nucleation and growth processes using molecular dynamics (MD) techniques reported in the literature. MD simulations allow the spatio-temporal movement of atoms during nonequilibrium growth to be followed. Thus, it is hoped that a successful MD simulation of the entire SWNT formation process will assist in the design of chirality-specific SWNT synthesis techniques. We give special consideration to the role of the metal catalyst particles assumed in standard theories of SWNT formation, and describe the actual metal behavior observed in the reported MD simulations, including our own recent quantum chemical MD simulations. It is concluded that the use of a quantum potential is essential for a qualitatively correct description of the catalytic behavior of the metal cluster, and that carbide formation does not seem to be a necessary requirement for nucleation and growth of SWNTs according to our most recent quantum chemical MD simulations.",

keywords = "Carbon nanotubes, Molecular dynamics, Quantum chemistry, Reactive force fields, Transition metal catalysis",

author = "Stephan Irle and Yasuhito Ohta and Yoshiko Okamoto and Page, {Alister J.} and Ying Wang and Keiji Morokuma",

year = "2009",

month = oct,

doi = "10.1007/s12274-009-9078-8",

language = "English",

volume = "2",

pages = "755--767",

journal = "Nano Research",

issn = "1998-0124",

publisher = "Springer",

number = "10",

}

TY - JOUR

T1 - Milestones in molecular dynamics simulations of single-walled carbon nanotube formation

T2 - A brief critical review

AU - Irle, Stephan

AU - Ohta, Yasuhito

AU - Okamoto, Yoshiko

AU - Page, Alister J.

AU - Wang, Ying

AU - Morokuma, Keiji

PY - 2009/10

Y1 - 2009/10

N2 - We present a brief review of the most important efforts aimed at simulating single-walled carbon nanotube (SWNT) nucleation and growth processes using molecular dynamics (MD) techniques reported in the literature. MD simulations allow the spatio-temporal movement of atoms during nonequilibrium growth to be followed. Thus, it is hoped that a successful MD simulation of the entire SWNT formation process will assist in the design of chirality-specific SWNT synthesis techniques. We give special consideration to the role of the metal catalyst particles assumed in standard theories of SWNT formation, and describe the actual metal behavior observed in the reported MD simulations, including our own recent quantum chemical MD simulations. It is concluded that the use of a quantum potential is essential for a qualitatively correct description of the catalytic behavior of the metal cluster, and that carbide formation does not seem to be a necessary requirement for nucleation and growth of SWNTs according to our most recent quantum chemical MD simulations.

AB - We present a brief review of the most important efforts aimed at simulating single-walled carbon nanotube (SWNT) nucleation and growth processes using molecular dynamics (MD) techniques reported in the literature. MD simulations allow the spatio-temporal movement of atoms during nonequilibrium growth to be followed. Thus, it is hoped that a successful MD simulation of the entire SWNT formation process will assist in the design of chirality-specific SWNT synthesis techniques. We give special consideration to the role of the metal catalyst particles assumed in standard theories of SWNT formation, and describe the actual metal behavior observed in the reported MD simulations, including our own recent quantum chemical MD simulations. It is concluded that the use of a quantum potential is essential for a qualitatively correct description of the catalytic behavior of the metal cluster, and that carbide formation does not seem to be a necessary requirement for nucleation and growth of SWNTs according to our most recent quantum chemical MD simulations.

KW - Carbon nanotubes

KW - Molecular dynamics

KW - Quantum chemistry

KW - Reactive force fields

KW - Transition metal catalysis

UR - http://www.scopus.com/inward/record.url?scp=70350590838&partnerID=8YFLogxK

U2 - 10.1007/s12274-009-9078-8

DO - 10.1007/s12274-009-9078-8

M3 - Review article

AN - SCOPUS:70350590838

SN - 1998-0124

VL - 2

SP - 755

EP - 767

JO - Nano Research

JF - Nano Research

IS - 10

ER -

Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this