Classical molecular dynamics for the formation process of a fullerene molecule

Abstract Molecular dynamics (MD) simulation has been used to study the formation process of the cage-shaped molecule, fullerenes, starting with atomic configurations of monocyclic, bicyclic, and tricyclic rings, which have been proposed by experiment to be intermediate atomic configurations in the formation of fullerene molecules. It has been found that the most efficient temperature for the formation of the cage-shaped structure from a ring is about 3000 K. The rotational effect has been studied as the kinetic factor in the formation process of fullerene. It has been found that the C 60 molecule is more stable than C 70 with respect to such rotation. It was also observed that the disintegration process of the molecules took place through the defects.