A Fullerene Formation Model Proposed from Molecular Dynamics Simulations

By using the molecular dynamics method, a clustering process of randomly distributed carbon atoms was simulated. A C60 imperfect fullerene obtained in the simulation was kept at 2500 K in order to evaluate the effect of the collision-free annealing process which was almost ignored in the clustering simulation. Through successive pentagon-migration transformations, the perfect fullerene structure was achieved within a plausible time scale of 200 ns. Similar annealing simulations for smaller precursor clusters were also performed to infer the annealing effect at each stage of clustering process. Based on these simulations, a new formation model of empty fullerene was proposed. Moreover, the formation process of metal containing fullerene was also simulated using virtual L-J metal atoms.