Article Title

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

Authors

Stephan Irle, Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan Institute for Advanced Research and Department of Chemistry, Nagoya University, Nagoya 464-8602, Japan
Yasuhito Ohta, Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
Yoshiko Okamoto, Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
Alister J. Page, Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
Ying Wang, Institute for Advanced Research and Department of Chemistry, Nagoya University, Nagoya 464-8602, Japan
Keiji Morokuma, Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan ???

Keywords

Carbon nanotubes, transition metal catalysis, molecular dynamics, reactive force ?elds, quantum chemistry

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-speci? c 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.

Graphical Abstract

DOI

https://doi.org/10.1007/s12274-009-9078-8

Publisher

Tsinghua University Press

Recommended Citation

Stephan Irle,Yasuhito Ohta,Yoshiko Okamoto,Alister J. Page,Ying Wang,Keiji Morokuma, Milestones in molecular dynamics simulations of single-walled carbon nanotube formation: A brief critical review. NanoRes.2009, 2: 755-767