A novel square planar N42− ring with aromaticity in BeN4

Lin Jiani; Wang Fangxu; Rui Qi; Li Jianfu; Wang Qinglin; Wang Xiaoli

doi:10.1063/5.0084802

Volume 7 Issue 3

May 2022

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Lin Jiani, Wang Fangxu, Rui Qi, Li Jianfu, Wang Qinglin, Wang Xiaoli. A novel square planar N42− ring with aromaticity in BeN4[J]. Matter and Radiation at Extremes, 2022, 7(3): 038401. doi: 10.1063/5.0084802

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Lin Jiani, Wang Fangxu, Rui Qi, Li Jianfu, Wang Qinglin, Wang Xiaoli. A novel square planar N₄²⁻ ring with aromaticity in BeN₄[J]. Matter and Radiation at Extremes, 2022, 7(3): 038401. doi: 10.1063/5.0084802

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A novel square planar N₄²⁻ ring with aromaticity in BeN₄

doi: 10.1063/5.0084802

Lin Jiani^{1, 2},
Wang Fangxu³,
Rui Qi³,
Li Jianfu^{1
,
,
,},
Wang Qinglin^4
,,
Wang Xiaoli^{1
,
,
,}

1.
School of Physics and Electronic Information, Yantai University, Yantai 264005, People’s Republic of China
2.
Beijing Computational Science Research Center, Beijing 100193, People’s Republic of China
3.
School of Physics and Electronic Engineering, Linyi University, Linyi 276005, People’s Republic of China
4.
Shandong Key Laboratory of Optical Communication Science and Technology, School of Physical Science and Information Technology, Liaocheng University, Liaocheng 252059, People’s Republic of China

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Corresponding author: a)Authors to whom correspondence should be addressed: jianfuli@ytu.edu.cn and xlwang@ytu.edu.cn; a)Authors to whom correspondence should be addressed: jianfuli@ytu.edu.cn and xlwang@ytu.edu.cn
Received Date: 2022-01-10
Accepted Date: 2022-03-13

Available Online: 2022-05-01

Publish Date: 2022-05-01

Abstract

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 2p 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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References(85)

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