Electronic Structures of Scandium Oxide Endohedral Metallofullerenes, Sc₄(μ₃-O)_n@l_h-C₈₀ (n=2, 3)

Authors

Ramón Valencia, Universitat Rovira I Virgili
Antonio Rodríguez-Fortea, Universitat Rovira i Virgili
Steven Stevenson, University of Southern Mississippi
Alan L. Balch, University of CaliforniaFollow
Josep M. Poblet, Universitat Rovira i Virgili

Document Type

Article

Publication Date

7-6-2009

Department

Chemistry and Biochemistry

School

Mathematics and Natural Sciences

Abstract

Density functional theory computations for Sc₄(μ₃-O)₂@I_h-C₈₀ and Sc₄(μ₃-O)₃@I_h-C₈₀ (which is more stable than the alternative Sc₄(μ₃-O)₂@I_h-C₈₀O) reveal that the electronic structures of these two Sc-oxide endohedral metallofulerenes are different. Sc₄(μ₃-O)₂@I_h-C₈₀ involves a mixed valence cluster with the highest occupied molecular orbital (HOMO) localized on the metal cluster while in Sc₄(μ₃-O)₃@I_h-C₈₀ the HOMO is localized on the carbon cage and the electronic structure resembles that of Sc₃N@I_h-C₈₀.

Publication Title

Inorganic Chemistry

Volume

48

Issue

13

First Page

5957

Last Page

5961

Recommended Citation

Valencia, R., Rodríguez-Fortea, A., Stevenson, S., Balch, A. L., Poblet, J. M. (2009). Electronic Structures of Scandium Oxide Endohedral Metallofullerenes, Sc₄(μ₃-O)_n@l_h-C₈₀ (n=2, 3). Inorganic Chemistry, 48(13), 5957-5961.
Available at: https://aquila.usm.edu/fac_pubs/8917