publication . Article . Preprint . 1993

Electronic structure of single- and multiple-shell carbon fullerenes

Franco Nori; Yeong-Lieh Lin;
Open Access
  • Published: 09 Dec 1993 Journal: Physical Review B, volume 49, pages 5,020-5,023 (issn: 0163-1829, eissn: 1095-3795, Copyright policy)
  • Publisher: American Physical Society (APS)
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 (...
arXiv: Physics::Atomic and Molecular Clusters
free text keywords: Condensed Matter - Materials Science, HOMO/LUMO, Curse of dimensionality, Eigenvalues and eigenvectors, Atomic physics, Fullerene, Order of magnitude, Carbon, chemistry.chemical_element, chemistry, Physics, Spectral line, Electronic structure

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