Sodium-Stabilized Hexagonal Borophene: Structure, Stability, and Electronic and Mechanical Properties
- 作者: Steglenko D.1, Gribanova T.1, Minyaev R.1, Minkin V.1
-
隶属关系:
- Institute of Physical and Organic Chemistry, Southern Federal University
- 期: 卷 68, 编号 1 (2023)
- 页面: 67-76
- 栏目: ТЕОРЕТИЧЕСКАЯ НЕОРГАНИЧЕСКАЯ ХИМИЯ
- URL: https://journals.rcsi.science/0044-457X/article/view/136308
- DOI: https://doi.org/10.31857/S0044457X22600839
- EDN: https://elibrary.ru/GVCTTK
- ID: 136308
如何引用文章
详细
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.
作者简介
D. Steglenko
Institute of Physical and Organic Chemistry, Southern Federal University
Email: dvsteglenko@sfedu.ru
344090, Rostov-on-Don, Russia
T. Gribanova
Institute of Physical and Organic Chemistry, Southern Federal University
Email: dvsteglenko@sfedu.ru
344090, Rostov-on-Don, Russia
R. Minyaev
Institute of Physical and Organic Chemistry, Southern Federal University
Email: dvsteglenko@sfedu.ru
344090, Rostov-on-Don, Russia
V. Minkin
Institute of Physical and Organic Chemistry, Southern Federal University
编辑信件的主要联系方式.
Email: dvsteglenko@sfedu.ru
344090, Rostov-on-Don, Russia
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