Energetics of fullerene isomer transformation

摘要

Stone-Wales transformations are thought to be the most likely route for fullerene isomer interconversion. Several prototype reactions are investigated using local density functional theory on C_60H_m (m=0,1,2) and C_61 clusters. Transition state energies and geometries are calculated. Adding hydrogen or carbon or carbon atoms to C_60 is found to catalyse the transformations.