ENERGETICS OF FULLERENE ISOMER TRANSFORMATION

Authors
EGGEN BR LATHAM CD HEGGIE MI JONES B BRIDDON PR
Citation
Br. Eggen et al., ENERGETICS OF FULLERENE ISOMER TRANSFORMATION, Synthetic metals, 77(1-3), 1996, pp. 165-168
Citations number
12
Categorie Soggetti
Physics, Condensed Matter","Material Science","Polymer Sciences
Journal title
Synthetic metals → ACNP
ISSN journal
03796779
Volume
77
Issue
1-3
Year of publication
1996
Pages
165 - 168
Database
ISI
SICI code
0379-6779(1996)77:1-3<165:EOFIT>2.0.ZU;2-D
Abstract
Stone-Wales transformations are thought to be the most likely route fo r fullerene isomer interconversion. Several prototype reactions are in vestigated using local density functional theory on C60Hm (m = 0, 1, 2 ) and C-61 clusters. Transition state energies and geometries are calc ulated. Adding hydrogen or carbon atoms to C-60 is found to catalyse t he transformations.