Title: The electronic structure of polyhex carbon tori
Authors: Ceulemans, Arnout ×
Chibotaru, Liviu
Bovin, SA
Fowler, PW #
Issue Date: 1-Mar-2000
Publisher: American Institute of Physics
Series Title: Journal of Chemical Physics vol:112 issue:9 pages:4271-4278
Abstract: The pi-orbital electronic structure of polyhex carbon tori constructed from bent individual single-wall nanotubes is investigated within the tight-binding approach. Analytical solutions for tori from nanotubes of arbitrary radius, length, chirality, and twisting angle are derived using simple geometrical and band-structure arguments. Vanishing of the gap between highest occupied and lowest unoccupied molecular orbitals for a torus imposes divisibility by 3 on the indices of chiral and twisting vectors, which translates into one graph-theoretical condition: a metallic polyhex torus is constructible as a leapfrog transformation of a smaller polyhex torus. (C) 2000 American Institute of Physics. [S0021-9606(00)70408-9].
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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