Electronic structure of InxNa60-x fullerenes Article

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Overview

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.

authors

• Dorantes Dávila Jesús Gerardo
• Guirado López Ricardo Alberto
• Morán-López J.L.

publication date

• 1998-01-01

funding provided via

• 485100-5-38833, 4977-E9408  Grant

published in

• Fullerene Science and Technology  Journal

Research

keywords

• Approximation theory; Electronic properties; Electronic structure; Indium compounds; Hartree-Fock approximation; Fullerenes

Identity

Digital Object Identifier (DOI)

• 10.1080/10641229809350246

Additional Document Info

start page

• 885

end page

• 898

volume

• 6

issue

• 5