Kim, Eunja and Weck, Philippe and Berber, Savas and Tománek, David. (2008) Mechanism of fullerene hydrogenation by polyamines: Ab initio density functional calculations. Physical Review B, 78 (11). p. 113404. ISSN 1098-0121
Full text not available from this repository. (Request a copy)Abstract
We use ab initio density functional calculations to study the microscopic mechanism underlying the recently demonstrated hydrogenation of the C60 fullerene by diethylenetriamine reagent. Our results indicate that the optimal monoaddition reaction is exothermic, involving an ≈0.5 eV high activation barrier associated with the simultaneous docking of the polyamine functional group and H transfer to C60. Our calculated vibrational frequencies can be used to experimentally confirm the presence of hydroamination adducts as a necessary prerequisite for successful hydrogenation of C60. © 2008 The American Physical Society
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Hydrogenation |
| InterNano Taxonomy: | Nanoscale Objects and Nanostructured Materials > Nanotubes > Carbon nanotubes |
| Collections: | Nanomanufacturing Research Collection |
| Depositing User: | Moureen Kemei |
| Date Deposited: | 12 May 2010 14:17 |
| Last Modified: | 12 May 2010 14:17 |
| URI: | http://eprints.internano.org/id/eprint/459 |
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