Abstract
Simulations of the molecular dynamics of the fullerene formation process are described. Starting from 500 randomly distributed gas-phase carbon atoms, the formation of cage-like carbon structure is demonstrated. Combined with annealing simulations of imperfect cage structures with the intension of forming perfect C60 and C70 structures, a fullerene formation model through random-cage structure is proposed. In addition, a simulation of the molecular dynamics of endohedral metallofullerene formation is also demonstrated.
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