Abstract
We use ab initio density functional calculations to study the microscopic mechanism underlying the recently demonstrated hydrogenation of the fullerene by diethylenetriamine reagent. Our results indicate that the optimal monoaddition reaction is exothermic, involving an high activation barrier associated with the simultaneous docking of the polyamine functional group and H transfer to . Our calculated vibrational frequencies can be used to experimentally confirm the presence of hydroamination adducts as a necessary prerequisite for successful hydrogenation of .
- Received 11 May 2008
DOI:https://doi.org/10.1103/PhysRevB.78.113404
©2008 American Physical Society