Molecular dynamics of the formation process of fullerene (1st report, the formation of a caged structure and controlled temperature)

摘要

The formation mechanism of Fullerene, a new type of carbon molecule with a hollow caged structure, was studied using the molecular dynamics method with the empirical potential function. The clustering process starting from isolated carbon atoms was simulated under the controlled Temperature condition, where the translational, rotational and vibrational temperature of each Cluster was controlled to be nearly equilibrium.