Open Access
Matter and Radiation at Extremes, volume 7, issue 3, pages 38401
A novel square planar N42− ring with aromaticity in BeN4
Publication type: Journal Article
Publication date: 2022-04-04
Journal:
Matter and Radiation at Extremes
Quartile SCImago
Q1
Quartile WOS
Q1
SJR: 1.167
CiteScore: 8.6
Impact factor: 4.8
ISSN: 24682047, 2468080X
Atomic and Molecular Physics, and Optics
Electrical and Electronic Engineering
Nuclear and High Energy Physics
Nuclear Energy and Engineering
Abstract
A structural search leads to the prediction of a novel alkaline earth nitride BeN4 containing a square planar N42− ring. This compound has a particular chemical bonding pattern giving it potential as a high-energy-density material. The P4/ nmm phase of BeN4 may be stable under ambient conditions, with a bandgap of 3.72 eV. It is predicted to have high thermodynamic and kinetic stability due to transfer of the outer-shell s electrons of the Be atom to the N4 cluster, with the outer-shell 2 p orbital accommodating the lone-pair electrons of N42−. The total of six π electrons is the most striking feature, indicating that the square planar N42− exhibits aromaticity. Under ambient conditions, BeN4 has a high energy density (3.924 kJ/g relative to Be3N2 and N2 gas), and its synthesis might be possible at pressures above 31.6 GPa.
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Lin J. et al. A novel square planar N42− ring with aromaticity in BeN4 // Matter and Radiation at Extremes. 2022. Vol. 7. No. 3. p. 38401.
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Lin J., Wang F., Rui Qi, Li J., Wang Q., Wang X. A novel square planar N42− ring with aromaticity in BeN4 // Matter and Radiation at Extremes. 2022. Vol. 7. No. 3. p. 38401.
Cite this
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TY - JOUR
DO - 10.1063/5.0084802
UR - https://doi.org/10.1063/5.0084802
TI - A novel square planar N42− ring with aromaticity in BeN4
T2 - Matter and Radiation at Extremes
AU - Lin, Jiani
AU - Wang, Fangxu
AU - Rui Qi
AU - Li, Jianfu
AU - Wang, Qinglin
AU - Wang, Xiaoli
PY - 2022
DA - 2022/04/04
PB - AIP Publishing
SP - 38401
IS - 3
VL - 7
SN - 2468-2047
SN - 2468-080X
ER -
Cite this
BibTex
Copy
@article{2022_Lin,
author = {Jiani Lin and Fangxu Wang and Rui Qi and Jianfu Li and Qinglin Wang and Xiaoli Wang},
title = {A novel square planar N42− ring with aromaticity in BeN4},
journal = {Matter and Radiation at Extremes},
year = {2022},
volume = {7},
publisher = {AIP Publishing},
month = {apr},
url = {https://doi.org/10.1063/5.0084802},
number = {3},
pages = {38401},
doi = {10.1063/5.0084802}
}
Cite this
MLA
Copy
Lin, Jiani, et al. “A novel square planar N42− ring with aromaticity in BeN4.” Matter and Radiation at Extremes, vol. 7, no. 3, Apr. 2022, p. 38401. https://doi.org/10.1063/5.0084802.