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

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.