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Sodium-Stabilized Hexagonal Borophene: Structure, Stability, and Electronic and Mechanical Properties

  • THEORETICAL INORGANIC CHEMISTRY
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Abstract

The crystalline form of sodium-doped hexagonal borophene (B2Na2) has been studied using DFT calculations. The calculations predict the dynamic stability of B2Na2 whose structure is a flat honeycomb boron sheet sandwiched between two sodium layers. According to estimated electronic and mechanical properties, B2Na2 is a rather soft material with metallic characteristics. Evaluation of thermal stability by the molecular dynamics method indicates sufficient stability of the predicted material, which makes it possible to observe it experimentally at temperatures below 200 K.

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Funding

The study was supported by the Ministry of Science and Higher Education of the Russian Federation within the framework of the State assignment in the field of scientific activity no. 0852-2020-0019.

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

    D. V. Steglenko, T. N. Gribanova, R. M. Minyaev & V. I. Minkin

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  1. D. V. Steglenko
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  2. T. N. Gribanova
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  3. R. M. Minyaev
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Correspondence to D. V. Steglenko.

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Translated by G. Kirakosyan

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Steglenko, D.V., Gribanova, T.N., Minyaev, R.M. et al. Sodium-Stabilized Hexagonal Borophene: Structure, Stability, and Electronic and Mechanical Properties. Russ. J. Inorg. Chem. 68, 60–68 (2023). https://doi.org/10.1134/S0036023622601477

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