Synthetic Metals, 77(1-3), 165-168 (1996)

Energetics of fullerene isomer transformation

B. R. Eggen (a), M. I. Heggie (a), C. D. Latham (a), R. Jones (b), P. R. Briddon (c)

(a) Department of Computer Science, University of Exeter, Exeter, EX4 4PT, UK

(b) Department of Physics, University of Exeter, Exeter, EX4 4QL, UK

(c) Department of Physics, University of Newcastle, Newcastle, NE1 7RU, UK

(Submitted January 1996; accepted February 1996)

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 C₆₀H_m (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.

Keywords: fullerene, isomer transformations

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