Physical Review B 53, 16059 - 16066 (1996)

Theoretical Study of the Binding of Na Clusters Encapsulated in the C₂₄₀ Fullerene

J.M. Cabrera-Trujillo, J.A. Alonso, M.P. Iñiguez, M.J. López, A. Rubio

Density functional theory has been used to study the electronic structure and binding of Na_N clusters (N≤30) encapsulated inside the large fullerene C₂₄₀. One or more electrons are always transferred from the endohedral Na_N to the cage. The charge density distribution reveals that for small N the binding between Na_N and the fullerene is purely ionic, and that for N≳9 a covalent contribution to the bonding develops, enhanced by the expansion of the endohedral Na_N. The evolution of the type of bonding with increasing N is analyzed by comparing the size variations of the binding energy and the ionization potential of the Na_N clusters.

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http://dx.doi.org/10.1103/PhysRevB.53.16059