抄録
The transition among C_<84> fullerene isomers is investigated by using molecular simulations, where the sequence of the typical long time-scale intermittent isomerization reaction called Stone-Wales transformation is realized by using temperature-accelerated dynamics (TAD) method. A transition path-map obtained through the TAD simulations indicates that some specific isomers should be preferred as a stable point. The equilibrium state is calculated assuming the transition to be in Markov chain, and shows that the isomer production ratio depends rather on the transition path than on the symmetricity of the structure.
