Chirally - Selective Growth of Single Walled Carbon Nanotube on Fe$_{13}$ Nanocatalyst

Controlled growth of single - walled carbon nanotubes with desired chiral indices remains the holy grail of single walled carbon nanotube synthesis. We performed ab initio molecular dynamics calculation of the nucleation and early stage growth of (5,0) SWCNT in the low temperature range where the nanocatalyst is a solid. We show that a zigzag formation of carbon atoms is possible when the surface of the pentagonal pyramid of Fe$_{13}$ icosahedron is exposed to ambient carbon atoms or carbon atoms and dimers or a ring of ten carbon atoms. The possibility of anomalous cap formation resulting from competing repulsive and attractive forces is presented.