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A new allotropic form of carbon [C28]n based on fullerene C20 and cubic cluster C8 and Si and Ge analogs of this form: Computer simulation

  • Fullerenes and Atomic Clusters
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Abstract

The structure of a new allotropic form of carbon [C28]n having a simple cubic lattice and space group \(Pm \bar 3\) is proposed. The geometrical parameters of the building block of such a hypothetic crystal are preliminarily determined from DFT-PBE calculations of the cluster C8 @(C20)8 and the polyhedral hydrocarbon molecule C8 @(C20H13)8, in which the centers of the cubic clusters C8 coincide with the centers of the cluster C8 @(C20)8 and of the molecule C8 @(C20H13)8, respectively, and dodecahedral C20 carbon cages are located at the vertices of a cube. The energy of dissociation of the cluster C8 @(C20)8 into a cubic cluster C8 and eight dodecahedral clusters C20 is calculated to be 1482 kcal/mol, and the energy of each C8-C20 bond is equal to 74.2 kcal/mol. The structure of the [C28]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/cm3. The possible existence of analogous allotropic forms of elements Si and Ge is discussed. A method is proposed for designing a hypothetic allotropic form [C28]n from C20(CH3)8 molecules with T h symmetry.

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Authors and Affiliations

  1. Nesmeyanov Institute of Elementorganic Compounds, Russian Academy of Sciences, ul. Vavilova 28, Moscow, 119991, Russia

    A. L. Chistyakov, I. V. Stankevich & A. A. Korlyukov

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  1. A. L. Chistyakov
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  2. I. V. Stankevich
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  3. A. A. Korlyukov
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__________

Translated from Fizika Tverdogo Tela, Vol. 47, No. 1, 2005, pp. 184–190.

Original Russian Text Copyright © 2005 by Chistyakov, Stankevich, Korlyukov.

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Chistyakov, A.L., Stankevich, I.V. & Korlyukov, A.A. A new allotropic form of carbon [C28]n based on fullerene C20 and cubic cluster C8 and Si and Ge analogs of this form: Computer simulation. Phys. Solid State 47, 191–198 (2005). https://doi.org/10.1134/1.1853475

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