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

Eunja Kim, Philippe F. Weck, Savas Berber, and David Tománek
Phys. Rev. B 78, 113404 – Published 9 September 2008

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 0.5eV 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.

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  • Received 11 May 2008

DOI:https://doi.org/10.1103/PhysRevB.78.113404

©2008 American Physical Society

Authors & Affiliations

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

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

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Issue

Vol. 78, Iss. 11 — 15 September 2008

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