Fullerene as an electron buffer: Charge transfer in Li@C60

Michele Pavanello, Abraham F. Jalbout, Bartosz Trzaskowski, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

71 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)339-343
Number of pages5
JournalChemical Physics Letters
Volume442
Issue number4-6
DOIs
StatePublished - Jul 17 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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