Growth process of single walled carbon nanotubes from metal cluster: Density functional tight-binding molecular dynamics simulation

PHYS 479

Yasuhito Ohta, ota@fukui.kyoto-u.ac.jp1, Yoshiko Okamoto, okamoto@scphys.kyoto-u.ac.jp1, Stephan Irle, sirle@iar.nagoya-u.ac.jp2, and Keiji Morokuma, morokuma@fukui.kyoto-u.ac.jp1. (1) Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo-ku, Kyoto, 606-8103, Japan, (2) Institute for Advanced Research and Department of Chemistry, Nagoya University, Furu-cho, Chikusa-ku, Nagoya, 464-8602, Japan
Synthetic techniques of the mass production of SWNTs have been making significant progress since their discovery in 1993. Transition metals such as Fe, Co, Ni, Mo, Y play an essential role as catalysts for SWNT synthesis. However, the mechanism for the growth process of SWNTs is still not clarified. In the present study, we investigate the growth process of SWNTs using the DFTB (density-functional tight-binding) molecular dynamics method. This method enables us to study nonequilibrium processes involving bond breaking and formation of many-body molecular systems, and it has been successfully applied to the formation process of fullerenes in our groups. In the present model systems, open-ended nanotubes are attached to the transition metal clusters, which are composed of Fe/Co/Ni atoms. We explore the key steps of the growth process by changing the size of the metal clusters, density of feedstock molecules, and temperature.
 

PHYS Poster Session - Nanostructured Materials and Nanophotonics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008