Catalytic Action of Ni Atoms in the Formation of Carbon Nanotubes: A Molecular Dynamics Study

Catalytic action of Ni atoms in the growth of single-wall carbon nanotubes is investigated using tight-binding molecular dynamics and ab initio methods. Our results demonstrate this to be a two step process in which the Ni atom first creates and stabilizes defects in nanotubes. The subsequent incorporation of incoming carbon atoms anneals the Ni-stabilized defects freeing the Ni atom to repeat the catalytic process.