Electronic structure of InxNa60-x fullerenes
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abstract
The electronic properties of the InxNa60-x (x = 1, ..., 60) fullerenes are studied by using a sp Hubbard-like tight-binding Hamiltonian in the unrestricted Hartree-Fock approximation. In particular, we discuss the stability the of the fullerenes In70, In74, In78 and In48Na12 since they are very likely to occur in the hexagonal phases of the ternary compounds Na96In97Z2 and Na172In197Z2 (Z=nickel, palladium, or platinum). Moreover, We determine the electronic structure and stability of In20, In60, In240, In540 and several geometrical arrangements of In48Na12 having all spherical shape. Cylindrical shape like structures In80, In110, In160, and In260 have also been considered. The relation between the calculated electronic properties and the fullerene geometry is analyzed. The perspectives of extensions of this study are also briefly discussed.