Catalytic growth of single-wall carbon nanotubes: An ab initio study

We propose a catalytic growth mechanism of single-wall carbon nanotubes based on density functional total energy calculations. Our results indicate nanotubes with an ''armchair'' edge to be energetically favored over ''zigzag'' nanotubes. We also suggest that highly mobile Ni catalyst atoms adsorb at the growing edge of the nanotube, where they catalyze the continuing assembly of hexagons from carbon feedstock diffusing along the nanotube wall. In a concerted exchange mechanism, Ni atoms anneal carbon pentagons that would initiate a dome closure of the nanotube.