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- Title
Stone–Wales Transformation Paths in Fullerene C<sub>60</sub>.
- Authors
Podlivaev, A. I.; Openov, L. A.
- Abstract
The mechanisms of formation of a metastable defect isomer of fullerene C60 due to the Stone–Wales transformation are theoretically studied. It is demonstrated that the paths of the “dynamic” Stone–Wales transformation at a high (sufficient for overcoming potential barriers) temperature can differ from the two “adiabatic” transformation paths discussed in the literature. This behavior is due to the presence of a great near-flat segment of the potential-energy surface in the neighborhood of metastable states. Moreover, the sequence of rupture and formation of interatomic bonds is other than that in the case of the adiabatic transformation. © 2005 Pleiades Publishing, Inc.
- Subjects
FULLERENES; CARBON; POTENTIAL energy surfaces; QUANTUM chemistry; DIMERS
- Publication
JETP Letters, 2005, Vol 81, Issue 10, p533
- ISSN
0021-3640
- Publication type
Article
- DOI
10.1134/1.1996764