Fullerene as an electron buffer: Charge transfer in Li@C60
Por:
Pavanello M., Jalbout A.F., Trzaskowski B., Adamowicz L.
Publicada:
1 ene 2007
Resumen:
Electronic properties of neutral and charged Li@C60 complexes have been analyzed. The partial charge of the Li atom in complexes with total charges ranging from +3 to -2 has been studied. Two geometries have been considered: one with Li in the center of the C60 and one with Li 1.2 Å off-center. The calculations show that the fullerene acts as an electron buffer, with the Li charge remaining +1 regardless of the total charge and the geometry of Li@C60. We explain this with a model that includes the Coulomb interaction between the charged species, and the electron affinities and ionization potentials of Li and C60.
Filiaciones:
Pavanello M.:
Department of Chemistry, The University of Arizona, Tucson, AZ 85721, United States
Jalbout A.F.:
Instituto de Química, Universidad Nacional Autónoma de México, México D.F, Mexico
Trzaskowski B.:
Department of Chemistry, The University of Arizona, Tucson, AZ 85721, United States
Adamowicz L.:
Department of Chemistry, The University of Arizona, Tucson, AZ 85721, United States
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