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Boron, carbon, and aluminum supertetrahedral graphane analogues

  • Theoretical Inorganic Chemistry
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Abstract

The electronic and spatial structures of carbon, boron, and aluminum supertetrahedrane models of graphane have been studied by means of density functional theory methods in the supermolecular approximation (B3LYP/6-311G(df,2p)) and with imposing periodic boundary conditions (PBEPBE/6-311G (d,p), HSEH1PBE/6-311G (d,p)). Calculations predict that pure boron and aluminum structures are narrow-gap semiconductors. For supertetrahedral carbon graphane, calculations predict properties intermediate between the semiconductor and insulator properties. All bonds in the carbon system are two-center two-electron (2с–2е), while for the boron system, intratetrahedrane bonds are three-center two-electron (3с–2е), and intertetrahedrane bonds are common two-center two-electron bonds (2с–2е).

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Authors and Affiliations

  1. Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, 344090, Russia

    D. V. Steglenko, S. A. Zaitsev, I. V. Getmanskii, V. V. Koval, R. M. Minyaev & V. I. Minkin

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  1. D. V. Steglenko
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  2. S. A. Zaitsev
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  3. I. V. Getmanskii
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  4. V. V. Koval
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  5. R. M. Minyaev
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  6. V. I. Minkin
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Correspondence to D. V. Steglenko.

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Original Russian Text © D.V. Steglenko, S.A. Zaitsev, I.V. Getmanskii, V.V. Koval, R.M. Minyaev, V.I. Minkin, 2017, published in Zhurnal Neorganicheskoi Khimii, 2017, Vol. 62, No. 6, pp. 820–826.

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Steglenko, D.V., Zaitsev, S.A., Getmanskii, I.V. et al. Boron, carbon, and aluminum supertetrahedral graphane analogues. Russ. J. Inorg. Chem. 62, 802–807 (2017). https://doi.org/10.1134/S0036023617060237

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  • DOI: https://doi.org/10.1134/S0036023617060237

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