This item still needs to be validated !
Title: Electronic structure of polyhedral carbon cages consisting of hexagons and triangles
Authors: Ceulemans, Arnout ×
Compernolle, Steven
Delabie, Annelies
Somers, Ken
Chibotaru, Liviu
Fowler, PW
Marganska, MJ
Szopa, M #
Issue Date: 7-Mar-2002
Publisher: Published by the American Physical Society through the American Institute of Physics
Series Title: Physical Review B, Condensed matter and materials physics vol:65 issue:11
Article number: 115412
Abstract: An infinite series of (3, 6) cages is defined by trivalent carbon polyhedra composed of hexagonal and four triangular rings. A zone-folding construction is applied to the graphene band structure to yield explicit expressions for the pi-molecular orbitals, energies, and symmetries of the cages that depend only on four indices m, n, p, and q. Leapfrog members of the series (m-n=0 mod 3 and p-q=0 mod 3) have closed shells in a neutral form with two filled nonbonding orbitals; all others have closed shells as dications. Quantum chemical calculations on C-12,C-48, and C-52(2+) confirm this result. Embedding relationships are proved for the spectra of (3, 6) cages related by inflation transformations corresponding to stretching and rotation of the polyhedral net.
ISSN: 2469-9950
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Occupational, Environmental and Insurance Medicine (-)
× corresponding author
# (joint) last author

Files in This Item:
File Status SizeFormat
article.pdf Published 776KbAdobe PDFView/Open


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science