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APS » Journals » Phys. Rev. B » Volume 78 » Issue 11
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Phys. Rev. B 78, 113404 (2008) [4 pages]

Mechanism of fullerene hydrogenation by polyamines: Ab initio density functional calculations

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Eunja Kim1, Philippe F. Weck2, Savas Berber3,*, and David Tománek4
1Department of Physics and Astronomy, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154, USA
2Department of Chemistry, University of Nevada Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154, USA
3Physics Department, Gebze Institute of Technology, 41400 Gebze, Kocaeli, Turkey
4Physics and Astronomy Department, Michigan State University, East Lansing, Michigan 48824-2320, USA

Received 11 May 2008; published 9 September 2008

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

URL:
http://link.aps.org/doi/10.1103/PhysRevB.78.113404
DOI:
10.1103/PhysRevB.78.113404
PACS:
81.05.Tp, 68.55.ap, 73.61.Wp, 36.20.Hb

*Present address: Physics and Astronomy Department, Michigan State University, East Lansing, Michigan 48824-2320, USA.

 
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