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A new allotropic form of carbon [C 28 ] n based on fullerene C 20 and cubic cluster C 8 and Si and Ge analogs of this form: Computer simulation

Chistyakov, A. ; Stankevich, I. ; Korlyukov, A.

Physics of the Solid State, 2005, Vol.47(1), pp.191-198 [Periódico revisado por pares]

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  • Título:
    A new allotropic form of carbon [C 28 ] n based on fullerene C 20 and cubic cluster C 8 and Si and Ge analogs of this form: Computer simulation
  • Autor: Chistyakov, A. ; Stankevich, I. ; Korlyukov, A.
  • Assuntos: 91. 25. Cw
  • É parte de: Physics of the Solid State, 2005, Vol.47(1), pp.191-198
  • Descrição: The structure of a new allotropic form of carbon [C 28 ] n having a simple cubic lattice and space group m \bar 3 is proposed. The geometrical parameters of the building block of such a hypothetic crystal are preliminarily determined from DFT-PBE calculations of the cluster C 8 @ (C 20 ) 8 and the polyhedral hydrocarbon molecule C 8 @ (C 20 H 13 ) 8 , in which the centers of the cubic clusters C 8 coincide with the centers of the cluster C 8 @ (C 20 ) 8 and of the molecule C 8 @ (C 20 H 13 ) 8 , respectively, and dodecahedral C 20 carbon cages are located at the vertices of a cube. The energy of dissociation of the cluster C 8 @ (C 20 ) 8 into a cubic cluster C 8 and eight dodecahedral clusters C 20 is calculated to be 1482 kcal/mol, and the energy of each C 8 -C 20 bond is equal to 74.2 kcal/mol. The structure of the [C 28 ] n crystal is refined using the DFT-PBE96/FLAPW method and optimized geometry. Calculations show that the crystal is a dielectric with an energy gap of 3.3 eV. The lattice parameter a of the crystal is equal to 5.6 Å, and its density is 3.0 g/cm 3 . The possible existence of analogous allotropic forms of elements Si and Ge is discussed. A method is proposed for designing a hypothetic allotropic form [C 28 ] n from C 20 (CH 3 ) 8 molecules with T h symmetry.
  • Idioma: Inglês

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