Title: Electronic structures and geometries of C-60 anions via density functional calculations
Authors: Green, WH ×
Gorun, SM
Fitzgerald, G
Fowler, PW
Ceulemans, Arnout
Titeca, BC #
Issue Date: Jan-1996
Publisher: Amer chemical soc
Series Title: Journal of physical chemistry vol:100 issue:36 pages:14892-14898
Abstract: The geometries and electronic structures of C-60 and its mono- through hexaanions, all of which have been prepared in macroscopic quantities, are calculated using modem density functional techniques, Clear assignments of the electronic states, symmetries, and Jahn-Teller distorted geometries of the ions, which are difficult to determine experimentally, are obtained. The results are compared with available experimental data, and the agreement is excellent: pur calculations predict the geometries and electronic structures which have not yet been measured. Comparison with previous theoretical work indicates that density functional theory is the method of choice for the fullerene anions.
ISSN: 0022-3654
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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