CLUSTERS OF C60 MOLECULES

Authors
Citation
Dj. Wales, CLUSTERS OF C60 MOLECULES, Journal of the Chemical Society. Faraday transactions, 90(8), 1994, pp. 1061
Citations number
26
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
ISSN journal
09565000
Volume
90
Issue
8
Year of publication
1994
Database
ISI
SICI code
0956-5000(1994)90:8<1061:COCM>2.0.ZU;2-R
Abstract
Clusters of 13, 19 and 55 C60 molecules are investigated by molecular dynamics simulation and in terms of their potential-energy surfaces. F or (C60)55 nearly 3000 rearrangement pathways have been calculated and compared with a similar sample for a 55-atom cluster bound by the sim pler Lennard-Jones potential. Striking differences are revealed betwee n these systems, both in terms of the potential-energy surface and the rmodynamic properties. These results are due to the shorter range of t he C60 intermolecular potential: for example, the rearrangement mechan isms of (C60)55 are generally much more localised that those of LJ55.