Electronic Structures of Scandium Oxide Endohedral Metallofullerenes, Sc<sub>4</sub>(μ<sub>3</sub>-O)<sub><i>n</i></sub>@<i>I</i><sub><i>h</i></sub>-C<sub>80</sub> (<i>n</i> = 2, 3)
Ramón Valencia (2271823)Antonio Rodríguez-Fortea (1406482)Steven Stevenson (1446526)Alan L. Balch (1444450)Josep M. Poblet (1406476)
Abstract
Density functional theory computations for Sc<sub>4</sub>(μ<sub>3</sub>-O)<sub>2</sub>@<i>I</i><sub><i>h</i></sub>-C<sub>80</sub> and Sc<sub>4</sub>(μ<sub>3</sub>-O)<sub>3</sub>@<i>I</i><sub><i>h</i></sub>-C<sub>80</sub> (which is more stable than the alternative Sc<sub>4</sub>(μ<sub>3</sub>-O)<sub>2</sub>@<i>I</i><sub><i>h</i></sub>-C<sub>80</sub>O) reveal that the electronic structures of these two Sc-oxide endohedral metallofulerenes are different. Sc<sub>4</sub>(μ<sub>3</sub>-O)<sub>2</sub>@<i>I</i><sub><i>h</i></sub>-C<sub>80</sub> involves a mixed valence cluster with the highest occupied molecular orbital (HOMO) localized on the metal cluster while in Sc<sub>4</sub>(μ<sub>3</sub>-O)<sub>3</sub>@<i>I</i><sub><i>h</i></sub>-C<sub>80</sub> the HOMO is localized on the carbon cage and the electronic structure resembles that of Sc<sub>3</sub>N@<i>I</i><sub><i>h</i></sub>-C<sub>80</sub>.
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