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

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

doi:10.1016/j.cplett.2007.05.096

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

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

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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 language	English (US)
Pages (from-to)	339-343
Number of pages	5
Journal	Chemical Physics Letters
Volume	442
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2007.05.096
State	Published - Jul 17 2007

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2007.05.096

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title = "Fullerene as an electron buffer: Charge transfer in Li@C60",

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 {\AA} 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.",

author = "Michele Pavanello and Jalbout, {Abraham F.} and Bartosz Trzaskowski and Ludwik Adamowicz",

note = "Funding Information: This work has been supported by a NIRT Grant from the National Science Foundation (USA). The authors would like to thank Ms. Emily Tenenbaum and Ms. Patti Van Leer for their patience in editing this manuscript.",

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T2 - Charge transfer in Li@C60

AU - Pavanello, Michele

AU - Jalbout, Abraham F.

AU - Trzaskowski, Bartosz

AU - Adamowicz, Ludwik

N1 - Funding Information: This work has been supported by a NIRT Grant from the National Science Foundation (USA). The authors would like to thank Ms. Emily Tenenbaum and Ms. Patti Van Leer for their patience in editing this manuscript.

PY - 2007/7/17

Y1 - 2007/7/17

N2 - 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.

AB - 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.

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

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