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Updated: Jun 12, 2026

Preparation and Characterization of C60/Graphene Hybrid Nanostructures
Published on: May 15, 2018
Structure and electronic properties of alkali-C60 nanoclusters
1Université Lyon 1, Villeurbanne, CNRS, UMR5579, LASIM, F-69622, Lyon, France. franck.rabilloud@lasim.univ-lyon1.fr
Abstract:
I investigated the structural and electronic properties of both Na(n)C(60) and Li(n)C(60) (n < or = 12) clusters in the framework of density-functional theory. The behavior of the alkali atoms over the C(60) surface is analyzed. The hypotheses for either an homogeneous coating of the C(60) surface by the alkali atoms or the growth of an alkali droplet not wetting the fullerene surface are discussed. Lithium atoms are found to coat homogeneously the fullerene on the C(60) surface via pentagonal sites, contrary to sodium atoms, which prefer to form 4-atom islands on the surface. The charge transfer, the energetics, and the dipole moments are discussed in relation with available results. The adsorption of alkali atoms on the C(60) surface considerably enhances the capacity of C(60) to accept electrons. The arrangement of lithium atoms seems more favorable for the hydrogen storage than that of sodium atoms.
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