Review Article

Nano Research

, Volume 2, Issue 10, pp 755-767

Open Access This content is freely available online to anyone, anywhere at any time.

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

  • Stephan IrleAffiliated withFukui Institute for Fundamental Chemistry, Kyoto UniversityInstitute for Advanced Research and Department of Chemistry, Nagoya University Email author 
  • , Yasuhito OhtaAffiliated withFukui Institute for Fundamental Chemistry, Kyoto University
  • , Yoshiko OkamotoAffiliated withFukui Institute for Fundamental Chemistry, Kyoto University
  • , Alister J. PageAffiliated withFukui Institute for Fundamental Chemistry, Kyoto University
  • , Ying WangAffiliated withInstitute for Advanced Research and Department of Chemistry, Nagoya University
  • , Keiji MorokumaAffiliated withFukui Institute for Fundamental Chemistry, Kyoto UniversityCherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University Email author 

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.

http://static-content.springer.com/image/art%3A10.1007%2Fs12274-009-9078-8/MediaObjects/12274_2009_9078_Fig1_HTML.jpg

Keywords

Carbon nanotubes transition metal catalysis molecular dynamics reactive force fields quantum chemistry