Computational Study of the Stone−Wales Transformation in C36

Abstract

The transition of the D6h neutral and charged isomers to D2d isomers of C36 via Stone-Wales transformation has been studied by means of the hybrid density functional method (B3LYP). The results show that the transition state (TS) and reaction pathway could be identified for the rearrangement from C36-D6h to C36-D2d on the potential energy surface. We found that the neutral and charged transition states all have C2 molecular point group symmetry with the two migrating carbon atoms remaining close to the fullerene surface. The other kind of possible TS with a carbene-like structure along the stepwise reaction path does not exist as a stationary point with the density functionals utilized here. The classical barriers are 6.23 eV through the neutral TS, 6.37 eV through the anionic TS, and 6.29 eV through the cationic TS at the B3LYP/6-31G level of theory.