Description

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.

OCLC

1259522560

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .in, .out, .log, .data, .jpg, .py, .pdf

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Publication Date

6-17-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

See the README.txt file.

Referenced by

Tkachenko, N. V., Steglenko, D., Fedik, N., Boldyreva, N. M., Minyaev, R. M., Minkin, V. I., & Boldyrev, A. I. (2019). Superoctahedral two-dimensional metallic boron with peculiar magnetic properties. Physical Chemistry Chemical Physics, 21(36), 19764–19771. https://doi.org/10.1039/C9CP03786A

Language

eng

Code Lists

N/A

Comments

Total of 90 files included, zipped into their original directories. Chemical bonding analysis files of the investigated compounds, solid-state calculation files, Supplementary Information file.

License

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/rs7n-mf41

Checksum

68af4a761759eb8474cd625c8e0264e6

Additional Files

README.txt (3 kB)
MD5: ba9b8291e275f51e13ebad6f4892dcc0

Clusters.zip (3488 kB)
MD5: d43194130edf46f7b600eeeee3e78c2e

Solid_state.zip (34189 kB)
MD5: 2de993c37ed7fdac33d071f079391e6c

Supplementary_Information.pdf (1351 kB)
MD5: 68af4a761759eb8474cd625c8e0264e6

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