Author/Authors :
Eggen، نويسنده , , Bernd R. and Latham، نويسنده , , Christopher D. and Heggie، نويسنده , , Malcolm I. and Jones، نويسنده , , Bob and Briddon، نويسنده , , Patrick R.، نويسنده ,
Abstract :
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.
