Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
171054 | Comptes Rendus Chimie | 2012 | 7 Pages |
Abstract
The electronic structure of endohedral metallofullerenes is rationalized by connecting the apparently independent orbital and topological rules that explain the stability of this family of fullerenes. The separation of the 12 pentagons of the fullerene, which is maximized in order to minimize the Coulomb repulsion, is found to be correlated with the orbital energies of the cage that accepts the electron transfer from the internal cluster. An explanation for the absence of non-IPR cages in large-size EMFs is also provided.
Keywords
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Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Núria Alegret, Marc Mulet-Gas, Xavier Aparicio-Anglès, Antonio Rodríguez-Fortea, Josep M. Poblet,