THE STONE-WALES MAP FOR C-60

Citation
Sj. Austin et al., THE STONE-WALES MAP FOR C-60, Chemical physics letters, 235(1-2), 1995, pp. 146-151
Citations number
25
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
235
Issue
1-2
Year of publication
1995
Pages
146 - 151
Database
ISI
SICI code
0009-2614(1995)235:1-2<146:TSMFC>2.0.ZU;2-5
Abstract
The possible Stone-Wales (pyracylene) rearrangements amongst C-60 full erenes generate a graph in which buckminsterfullerene is linked to 170 9 of the other 1811 fullerene isomers. Only one major bottleneck exist s on this main map; all routes to icosahedral C-60 pass through a sing le isomer of C-2v symmetry. When energies of all isomers computed in t he semi-empirical QCFF/PI model are combined with the map, it is found that stability generally decreases with the number of Stone-Wales ste ps away from the icosahedral isomer and that the 877 most stable isome rs are on the main map. Implications of the map for the pentagon and f ullerene road models of C-60 formation are discussed.