Calculation of Potential Energy for Fe Atom around Entrance of (10,0) Carbon Nanotube

抄録

The structure of carbon nanotubes constitutes graphene sheets that are rolled to form cylinders with extremely small diameters. It is interesting to investigate the interaction between single-walled carbon nanotubes and an Fe atom because such nanotubes are fabricated with the aid of metal catalysts (Fe, Co, etc). Using an ab initio program DMol³, we have calculated the total energy of a system of (10,0) nanotube incorporated with an Fe atom. We have determined the most stable position of Fe near the entrance of the nanotube and the potential map for that position.