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Mutual orientation of two C-60 molecules: An ab initio study

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Tournus, F Charlier, Jean-Christophe [UCL] Melinon, P

The orientational dependence of the interaction between two C-60 molecules is investigated using ab initio calculations. The binding energy, computed within density functional theory in the local density approximation, is substantially smaller than the one derived from the experimental heat of sublimation of fullerite, which calls into question the nature of inter-C-60 bonding. According to our calculations, the experimentally observed orientation with a C-60 presenting a hexagon-hexagon bond to a pentagonal face of the other C-60 is not really favored. Some other configurations are very close in energy and in fact a pentagon facing a pentagon and a hexagon facing a hexagon-hexagon bond are found to be slightly more favorable situations. Our results are compared to previous ones obtained either with previous empirical intermolecular potentials or to existing ab initio studies of crystalline C-60. In addition, the stacking of C-60 in a crystal and in a decahedral (C-60)(7) cluster is discussed. (C) 2005 American Institute of Physics.

Document type Article de périodique (Journal article) – Article de recherche
Publication date 2005
Language Anglais
Journal information "Journal of Chemical Physics" - Vol. 122, no. 9 (2005)
Peer reviewed yes
Publisher Amer Inst Physics (Melville)
issn 0021-9606
e-issn 1089-7690
Publication status Publié
Affiliation UCL
Links
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Bibliographic reference Tournus, F ; Charlier, Jean-Christophe ; Melinon, P. Mutual orientation of two C-60 molecules: An ab initio study. In: Journal of Chemical Physics, Vol. 122, no. 9 (2005)
Permanent URL http://hdl.handle.net/2078.1/39502