Electronic structure of single- and multiple-shell carbon fullerenes.

Abstract

We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on symmetry, to obtain the $\pi$-state energy spectra of large fullerene cages: $C_{240}$, $C_{540}$, $C_{960}$, $C_{1500}$, $C_{2160}$ and $C_{2940}$. Our iteration technique reduces the dimensionality of the problem by more than one order of magnitude (factors of $\sim 12$ and $20$), while the symmetry-based approach reduces it by a factor of $10$. We also find formulae for the highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO) energies of $C_{60{\cdot}n^{2}}$ fullerenes as a function of $n$, demonstrating a tendency towards metallic regime for increasing $n$. For multi-shell fullerenes, we analytically obtain the eigenvalues of the intershell interaction.