Science, 272, 87-90 (1996)

Autocatalysis during fullerene growth

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

(a) School of Chemistry and Molecular Sciences, University of Sussex at Brighton, Falmer, BN1 9QJ, UK

(b) Institut für Physik, Theoretische Physik III, Technische Universität, D-01079 Chemnitz, Germany

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

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

(Submitted January 1996; accepted February 1996)

Abstract

Total energy calculations with a local spin density functional have been applied to the Stone-Wales transformation in fullerene (C₆₀).  In the formation of the almost exclusively observed I_h isomer of C₆₀ with isolated pentagons, the final transformation must be from a C_2v isomer with two pentagon pairs.  It was found that the energy barrier for this rearrangement was substantially reduced in the presence of an extra carbon atom.  Such atoms were found to bind loosely, preferentially to regions in which there were paired pentagons.  Pentagon rearrangements, which are necessary steps in the growth of fullerenes, may therefore result from autocatalysis by carbon.

Keywords: carbon, fullerenes, theory, growth, catalysis

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