Physical Chemistry Chemical Physics, volume 21, issue 36, pages 19764-19771
Superoctahedral two-dimensional metallic boron with peculiar magnetic properties.
Tkachenko Nikolay V.
1
,
Steglenko Dmitry V.
2
,
Fedik Nikita
1, 2
,
Boldyreva Natalia M
2
,
Minkin V. I.
2
,
1
Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA
|
Publication type: Journal Article
Publication date: 2019-08-18
Journal:
Physical Chemistry Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.3
ISSN: 14639076, 14639084
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Among the diversity of new materials, two-dimensional crystal structures have been attracting significant attention from the broad scientific community due to their promising applications in nanoscience. In this study we predict a novel two-dimensional ferromagnetic boron material, which has been exhaustively studied with DFT methods. The relaxed structure of the 2D-B6 monolayer consists of slightly flattened octahedral units connected with 2c-2e B-B σ-bonds. The calculated phonon spectrum and ab initio molecular dynamics simulations reveal the thermal and dynamical stability of the designed material. The calculation of the mechanical properties indicate a relatively high Young's modulus of 149 N m-1. Moreover, the electronic structure indicates the metallic nature of the 2D-B6 sheets, whereas the magnetic moment per unit cell is found to be 1.59 μB. The magnetism in the 2D-B6 monolayer can be described by the presence of two unpaired delocalized bonding elements inside every distorted octahedron. Interestingly, the nature of the magnetism does not lie in the presence of half-occupied atomic orbitals, as was shown for previously studied magnetic materials based on boron. We hope that our predictions will provide promising new ideas for the further fabrication of boron-based two-dimensional magnetic materials.
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Citations by publishers
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1 publication, 2.86%
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Springer Nature
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1 publication, 2.86%
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IOP Publishing
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IOP Publishing
1 publication, 2.86%
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Korean Institute of Metals and Materials
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Korean Institute of Metals and Materials
1 publication, 2.86%
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2
4
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12
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Tkachenko N. V. et al. Superoctahedral two-dimensional metallic boron with peculiar magnetic properties. // Physical Chemistry Chemical Physics. 2019. Vol. 21. No. 36. pp. 19764-19771.
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Tkachenko N. V., Steglenko D. V., Fedik N., Boldyreva N. M., Minyaev R. M., Minkin V. I., BOLDYREV A. A. Superoctahedral two-dimensional metallic boron with peculiar magnetic properties. // Physical Chemistry Chemical Physics. 2019. Vol. 21. No. 36. pp. 19764-19771.
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TY - JOUR
DO - 10.1039/C9CP03786A
UR - https://doi.org/10.1039%2FC9CP03786A
TI - Superoctahedral two-dimensional metallic boron with peculiar magnetic properties.
T2 - Physical Chemistry Chemical Physics
AU - Tkachenko, Nikolay V.
AU - Steglenko, Dmitry V.
AU - Fedik, Nikita
AU - Boldyreva, Natalia M
AU - Minyaev, Ruslan M.
AU - Minkin, V. I.
AU - BOLDYREV, ALEXANDER A.
PY - 2019
DA - 2019/08/18 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 19764-19771
IS - 36
VL - 21
SN - 1463-9076
SN - 1463-9084
ER -
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@article{2019_Tkachenko,
author = {Nikolay V. Tkachenko and Dmitry V. Steglenko and Nikita Fedik and Natalia M Boldyreva and Ruslan M. Minyaev and V. I. Minkin and ALEXANDER A. BOLDYREV},
title = {Superoctahedral two-dimensional metallic boron with peculiar magnetic properties.},
journal = {Physical Chemistry Chemical Physics},
year = {2019},
volume = {21},
publisher = {Royal Society of Chemistry (RSC)},
month = {aug},
url = {https://doi.org/10.1039%2FC9CP03786A},
number = {36},
pages = {19764--19771},
doi = {10.1039/C9CP03786A}
}
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Tkachenko, Nikolay V., et al. “Superoctahedral two-dimensional metallic boron with peculiar magnetic properties..” Physical Chemistry Chemical Physics, vol. 21, no. 36, Aug. 2019, pp. 19764-19771. https://doi.org/10.1039%2FC9CP03786A.