Study on Cap Closure Mechanism of Single-Walled Carbon Nanotubes by Molecular Dynamics

Sang Soo Han; Hyuck Mo Lee

doi:10.2320/matertrans.45.1437

MATERIALS TRANSACTIONS

Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678

Study on Cap Closure Mechanism of Single-Walled Carbon Nanotubes by Molecular Dynamics

Sang Soo Han, Hyuck Mo Lee

Author information

Keywords: carbon nanotube, molecular dynamics simulation, cap closure mechanism, zipper-like mechanism

JOURNAL FREE ACCESS

2004 Volume 45 Issue 5 Pages 1437-1441

DOI https://doi.org/10.2320/matertrans.45.1437

Details

Abstract

The closing mechanism of zigzag single-walled carbon nanotubes (SWCNT) was investigated using the molecular dynamics (MD) simulation at the experimental arcdischarge temperature of 3000 K. The (10,0) SWCNT with a diameter of 0.78 nm showed a dome-shape tip which evolved into a saddle-shaped cap that was caused by double heptagon-octagon pairs. In the case of (18,0) SWCNT with a diameter of 1.404 nm, a zipper-like closing mechanism was observed and the flat cap was obtained.

Content from these authors

Favorites & Alerts

Corresponding author

Register with J-STAGE for free!