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, Journal Name: Science Journal Issue: 5258 Vol. 272; ISSN SCIEAS; ISSN 0036-8075
- Country of Publication:
- United States
- Language:
- English
Similar Records
Pressure-controlled selective isomer formation of fullerene C[sub 78]
Hydrogen Atom Mediated Stone-Wales Rearrangement of Pyracyclene: A Model for Annealing in Fullerene Formation
Ab initio theoretical study of the small fullerenes C{sub 20} to C{sub 36}
Journal Article
·
Wed Mar 23 23:00:00 EST 1994
· Journal of Physical Chemistry; (United States)
·
OSTI ID:7166079
Hydrogen Atom Mediated Stone-Wales Rearrangement of Pyracyclene: A Model for Annealing in Fullerene Formation
Journal Article
·
Fri Dec 31 23:00:00 EST 2004
· Journal of Physical Chemistry A
·
OSTI ID:948748
Ab initio theoretical study of the small fullerenes C{sub 20} to C{sub 36}
Conference
·
Thu Dec 30 23:00:00 EST 1993
·
OSTI ID:141504