Electronic Structures of Scandium Oxide Endohedral Metallofullerenes, Sc 4 (μ 3 -O) n @ I h -C 80 ( n = 2, 3)
2009; American Chemical Society; Volume: 48; Issue: 13 Linguagem: Inglês
10.1021/ic900686a
ISSN1520-510X
AutoresRamón Valencia, Antonio Rodríguez‐Fortea, Steven Stevenson, Alan L. Balch, Josep M. Poblet,
Tópico(s)Graphene research and applications
ResumoDensity functional theory computations for Sc4(μ3-O)2@Ih-C80 and Sc4(μ3-O)3@Ih-C80 (which is more stable than the alternative Sc4(μ3-O)2@Ih-C80O) reveal that the electronic structures of these two Sc-oxide endohedral metallofulerenes are different. Sc4(μ3-O)2@Ih-C80 involves a mixed valence cluster with the highest occupied molecular orbital (HOMO) localized on the metal cluster while in Sc4(μ3-O)3@Ih-C80 the HOMO is localized on the carbon cage and the electronic structure resembles that of Sc3N@Ih-C80.
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