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RAS Chemistry & Material ScienceЖурнал неорганической химии Russian Journal of Inorganic Chemistry

  • ISSN (Print) 0044-457X
  • ISSN (Online) 3034-560X

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

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PII
10.31857/S0044457X22600839-1
DOI
10.31857/S0044457X22600839
Publication type
Status
Published
Authors
D. V. Steglenko
  • Affiliation: Institute of Physical and Organic Chemistry, Southern Federal University
Volume/ Edition
Volume 68 / Issue number 1
Pages
67-76
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.
Keywords
двумерные материалы DFT-расчеты зонная структура механические свойства термическая стабильность
Date of publication
17.09.2025
Year of publication
2025
Number of purchasers
0
Views
14

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