Inorganic Chemistry, Vol.48, No.13, 5957-5961, 2009
Electronic Structures of Scandium Oxide Endohedral Metallofullerenes, Sc-4(mu(3)-O)(n)@l(h)-C-80 (n=2, 3)
Density functional theory computations for Sc-4(mu(3)-O)(2) l(h)-C-80 and Sc-4(mu(3)-O)(3) l(h)-C-80 (which is more stable than the alternative Sc-4(mu(3)-O)(2) I-h-C80O) reveal that the electronic structures of these two Sc-oxide endohedral metallofulerenes are different. Sc-4(mu(3)-O)(2) l(h)-C-80 involves a mixed valence cluster with die highest occupied molecular orbital (HOMO) localized on die metal cluster while in Sc-4(mu(3)-O)(3) l(h)-C-80 HOMO is localized on the carbon cage and the electronic structure resembles that of Sc3N l(h)-C-80.