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 C60Hm (m = 0, 1, 2) and C61 clusters. Transition state energies and geometries are calculated. Adding hydrogen or carbon atoms to C60 is found to catalyse the transformations.
Bibliographical noteFunding Information:
The authors would like to acknowledge support from EPSRC (UK Engineering and Physical Sciences Research Council) Grants H62893, AF/1221, H95556, K28350, and the High Performance Computing Initiative (Consortium e6). B.R.E. also wishes to acknowledge equipment support from the Royal Society of Great Britain (Grant 574005.G501).
- Isomer transformations