title: Electronic structures of scandium oxide endohedral metallofullerenes, Sc(4)(mu(3)-O)(n)@I(h)-C(80) (n = 2, 3).
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).
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, c/Marcel.li Domingo s/n, 43007 Tarragona, Spain.
authors.forename: Ramón
authors.initials: R
authors.lastname: Valencia
authors.forename: Antonio
authors.initials: A
authors.lastname: Rodríguez-Fortea
authors.forename: Steven
authors.initials: S
authors.lastname: Stevenson
authors.forename: Alan L
authors.initials: AL
authors.lastname: Balch
authors.forename: Josep M
authors.initials: JM
authors.lastname: Poblet