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Structural, elastic, and electronic properties of icosahedral boron subcarbides (B12C3, B13C2), subnitride B12N2, and suboxide B12O2 from data of SCC-DFTB calculations

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Abstract

The structural, elastic, and electronic properties of a series of icosahedral phases, such as boron subcarbides B12C3 and B13C2, subnitride B12N2, and suboxide B12O2, have been studied in the framework of the SCC-DFTB method. It has been found that the B12C2 and B13C2 phases manifest metal-like properties, while B12C3 and B12O2 are semiconductors. The estimates have shown that the insertion of 2p atoms (C, N, or O) into intericosahedral pores of elemental boron can cause both a decrease in its elastic modulus (an increase in the compressibility of B12N2) and a sharp increase in the modulus B (in subcarbides B12C3 and B12BCC). On the other hand, the insertion of 2p atoms into α-B12 will favor an increase in its hardness (suboxide B12O2 will have a maximum hardness).

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, ul. Pervomaiskaya 91, Yekaterinburg, 620990, Russia

    A. N. Enyashin & A. L. Ivanovskii

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  1. A. N. Enyashin
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  2. A. L. Ivanovskii
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Correspondence to A. L. Ivanovskii.

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Original Russian Text © A.N. Enyashin, A.L. Ivanovskii, 2011, published in Fizika Tverdogo Tela, 2011, Vol. 53, No. 8, pp. 1493–1497.

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Enyashin, A.N., Ivanovskii, A.L. Structural, elastic, and electronic properties of icosahedral boron subcarbides (B12C3, B13C2), subnitride B12N2, and suboxide B12O2 from data of SCC-DFTB calculations. Phys. Solid State 53, 1569–1574 (2011). https://doi.org/10.1134/S1063783411080117

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