Kinetics of carbon cluster isomerization: from tricylic rings to fullerenes
✍ Scribed by Vitaly A. Schwiegert; Andrey L. Alexandrov; Yuri N. Morokov; Vladimir M. Bedanov
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 538 KB
- Volume
- 235
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Despite a huge amount of experimental and theoretical investigations of fullerene synthesis the mechanism of their formation remains an unresolved mystery. Recent studies have revealed a new efficient mechanism of fullerene formation from polycyclic polyyne rings. Although this fact alone cannot explain 20% and more abundance of C6o in condensing carbon, this conversion from polycyclic clusters to fullerenes is of great interest. We present here a detailed study of kinetics for such a conversion. With the help of an empirical interatomic potential we examined possible isomerization pathways and performed thermodynamic calculations at each step of isomerization, thus evaluating the rate and efficiency of polycyclic conversion. The results are in qualitative agreement with experimental data.