Deakin University
Browse

File(s) under permanent embargo

Relaxation dynamics of C60

Version 2 2024-06-03, 17:43
Version 1 2017-05-11, 14:40
journal contribution
posted on 2024-06-03, 17:43 authored by Tiffany WalshTiffany Walsh, DJ Wales
The relaxation dynamics of C 60 from high-energy isomers to Buckminsterfullerene is examined using a master equation approach. An exhaustive catalog of the C 60 fullerene isomers containing only five- and six-membered rings is combined with knowledge of the Stone-Wales rearrangements that connect all such isomers. Full geometry optimizations have been performed for all the minima and the transition states which connect them up to six Stone-Wales steps away from the global minimum. A density-functional tight-binding potential was employed to provide a quantum mechanical description of the bonding. The resulting picture of the potential energy landscape reveals a "weeping willow" structure which offers a clear explanation for the relatively long relaxation times observed experimentally. We also predict the most important transient local minima on the annealing pathway.

History

Journal

Journal of chemical physics

Volume

109

Pagination

6691-6700

Location

Melville, N.Y.

ISSN

0021-9606

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Copyright notice

1998, American Institute of Physics

Issue

16

Publisher

AIP Publishing

Usage metrics

    Research Publications

    Categories

    No categories selected

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC