A Molecular Dynamics Demonstration of Annealing to a Perfect C60 Structure

Shigeo Maruyama and Yasutaka Yamaguchi Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, Japan TEL/FAX: +81-3-5800-6983 e-mail: [email protected] Abstract The formation process of imperfect fullerenes C60 and C70 was simulated using the molecular dynamics method as described in our previous report. These imperfect fullerenes were kept at 2500 K to evaluate annealing effects. Through successive Stone-Wales transformations, perfect fullerene structures were achieved both for C60 and C70 in about 200 ns. The annealing temperature and time scale were plausible, compared to experimental conditions as seen in an Arrehenius plot. Similar simulations were performed for smaller clusters at each stage of the clustering process. Based on these simulations, a fullerene formation model is proposed.