Abstract
Density functional theory computations for Sc(4)(mu(3)-O)(2)@I(h)-C(80) and Sc(4)(mu(3)-O)(3)@I(h)-C(80) (which is more stable than the alternative Sc(4)(mu(3)-O)(2)@I(h)-C(80)O) reveal that the electronic structures of these two Sc-oxide endohedral metallofulerenes are different. Sc(4)(mu(3)-O)(2)@I(h)-C(80) involves a mixed valence cluster with the highest occupied molecular orbital (HOMO) localized on the metal cluster while in Sc(4)(mu(3)-O)(3)@I(h)-C(80) the HOMO is localized on the carbon cage and the electronic structure resembles that of Sc(3)N@I(h)-C(80).
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