Magdalena Marganska-Lyzniak

Privatdozent


Curriculum vitae


magdalena [dot] marganska [at] ur [dot] de


+49 (0)941 943 2042


Institute for Theoretical Physics in Regensburg



Electronic structure of polyhedral carbon cages consisting of hexagons and triangles


Journal article


A. Ceulemans, S. Compernolle, A. Delabie, K. Somers, L. F. Chibotaru, P. W. Fowler, M. J. Marganska, M. Szopa
Phys. Rev. B, vol. 65(11), American Physical Society, 2002 Mar, p. 115412


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APA   Click to copy
Ceulemans, A., Compernolle, S., Delabie, A., Somers, K., Chibotaru, L. F., Fowler, P. W., … Szopa, M. (2002). Electronic structure of polyhedral carbon cages consisting of hexagons and triangles. Phys. Rev. B, 65(11), 115412. https://doi.org/10.1103/PhysRevB.65.115412


Chicago/Turabian   Click to copy
Ceulemans, A., S. Compernolle, A. Delabie, K. Somers, L. F. Chibotaru, P. W. Fowler, M. J. Marganska, and M. Szopa. “Electronic Structure of Polyhedral Carbon Cages Consisting of Hexagons and Triangles.” Phys. Rev. B 65, no. 11 (March 2002): 115412.


MLA   Click to copy
Ceulemans, A., et al. “Electronic Structure of Polyhedral Carbon Cages Consisting of Hexagons and Triangles.” Phys. Rev. B, vol. 65, no. 11, American Physical Society, Mar. 2002, p. 115412, doi:10.1103/PhysRevB.65.115412.


BibTeX   Click to copy

@article{ceulemans2002a,
  title = {Electronic structure of polyhedral carbon cages consisting of hexagons and triangles},
  year = {2002},
  month = mar,
  issue = {11},
  journal = {Phys. Rev. B},
  pages = {115412},
  publisher = {American Physical Society},
  volume = {65},
  doi = {10.1103/PhysRevB.65.115412},
  author = {Ceulemans, A. and Compernolle, S. and Delabie, A. and Somers, K. and Chibotaru, L. F. and Fowler, P. W. and Marganska, M. J. and Szopa, M.},
  month_numeric = {3}
}

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 π-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 C12, C48, and C2+52 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.





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