The viability of 0.3 nm diameter carbon nanotubes

Abstract

Using first-principles calculations, we investigate the comparative stability of sub-0.4 nm carbon nanotubes. Compared to the fullerenes C20 and C60, it is found that the most likely carbon nanotubes with a small diameter 0.3 nm are (2,2),(3,1) and (4,0) nanotubes. The spontaneous symmetry breaking of an isolated (2,2) nanotube produces an energy gap at the Fermi level converting it into a semiconductor. The curvature effects lowered the π* band to cross the Fermi energy, leading to the (4,0) nanotube being metallic.