Electronic structures of scandium oxide endohedral metallofullerenes, Sc(4)(mu(3)-O)(n)@I(h)-C(80) (n = 2, 3)

Ramón Valencia; Antonio Rodríguez-Fortea; Steven Stevenson; Alan L Balch; Josep M Poblet

doi:10.1021/ic900686a

Electronic structures of scandium oxide endohedral metallofullerenes, Sc(4)(mu(3)-O)(n)@I(h)-C(80) (n = 2, 3)

Inorg Chem. 2009 Jul 6;48(13):5957-61. doi: 10.1021/ic900686a.

Authors

Ramón Valencia¹, Antonio Rodríguez-Fortea, Steven Stevenson, Alan L Balch, Josep M Poblet

Affiliation

¹ Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, c/Marcel.li Domingo s/n, 43007 Tarragona, Spain.

PMID: 19518077
DOI: 10.1021/ic900686a

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).