A numerical approach to the metal-catalyzed growth process of carbon nanotubes

Thanks to a lot of efforts to understand formation mechanism of carbon nanotubes during metal-catalyzed growth process, there has been a broad consensus that the initial cap structure is nucleated on the surface of the metal nanoparticle, followed by subsequent longitudinal growth. One of the remaining issues is to understand a key factor determining the chirality of the carbon nanotube. Here, recent numerical approaches on this issue, which focus on the orientation relationship between the graphite and metal surface and the structure of catalytic-metal nanoparticle at the high temperature, are introduced after a brief review of relevant literatures.

Research Highlights
► Recent literatures on the metal-catalyzed growth of carbon nanotube are reviewed.
► Orientation relationship between graphite and metal surface is investigated.
► Surface structure of catalytic-metal surface at high temperature is focused on.