Autocatalysis during fullerene growth
- Univ. of Sussex, Brighton (United Kingdom)
- Universitaet Chemnitz-Zwickau (Germany)
- Univ. of Exeter (United Kingdom)
- Univ. of Newcastle (United Kingdom)
Total energy calculations with a local spin density functional have been applied to the Stone-Wales transformation in fullerene (C{sub 60}). In the formation of the almost exclusively observed I{sub h} isomer of C{sub 60} with isolated pentagons, the final transformation must be from a C{sub 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.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 285041
- Journal Information:
- Science, Vol. 272, Issue 5258; Other Information: PBD: 5 Apr 1996
- Country of Publication:
- United States
- Language:
- English
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