BeN4中具有芳构性的新型方形平面N42−环

IF 4.8 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY
Jiani Lin, Fangxu Wang, Qi Rui, Jianfu Li, Qinglin Wang, Xiaoli Wang
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引用次数: 13

摘要

结构搜索导致了一种新的碱土氮化物BeN4的预测,其中包含一个方形平面N42−环。这种化合物具有一种特殊的化学键模式,使其具有成为高能量密度材料的潜力。BeN4的P4/ nmm相在环境条件下是稳定的,带隙为3.72 eV。由于Be原子的外层s电子转移到N4簇上,而外层2p轨道容纳了N42−的孤对电子,预测它具有很高的热力学和动力学稳定性。6个π电子是最显著的特征,表明方形平面N42−具有芳香性。在环境条件下,BeN4具有较高的能量密度(相对于Be3N2和N2气体为3.924 kJ/g),并且在31.6 GPa以上的压力下可以合成。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A novel square planar N42− ring with aromaticity in BeN4
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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来源期刊
Matter and Radiation at Extremes
Matter and Radiation at Extremes Physics and Astronomy-Atomic and Molecular Physics, and Optics
CiteScore
8.60
自引率
9.80%
发文量
160
审稿时长
15 weeks
期刊介绍: Matter and Radiation at Extremes (MRE), is committed to the publication of original and impactful research and review papers that address extreme states of matter and radiation, and the associated science and technology that are employed to produce and diagnose these conditions in the laboratory. Drivers, targets and diagnostics are included along with related numerical simulation and computational methods. It aims to provide a peer-reviewed platform for the international physics community and promote worldwide dissemination of the latest and impactful research in related fields.
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