典型文献
A novel square planar N24-ring with aromaticity in BeN4
文献摘要：
A structural search leads to the prediction of a novel alkaline earth nitride BeN4 containing a square planar N24-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 N24-.The total of six π electrons is the most striking feature,indicating that the square planar N24-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.
文献关键词：
中图分类号：
作者姓名：
Jiani Lin;Fangxu Wang;Qi Rui;Jianfu Li;Qinglin Wang;Xiaoli Wang
作者机构：
School of Physics and Electronic Information,Yantai University,Yantai 264005,People's Republic of China;Beijing Computational Science Research Center,Beijing 100193,People's Republic of China;School of Physics and Electronic Engineering,Linyi University,Linyi 276005,People's Republic of China;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
文献出处：
引用格式：
[1]Jiani Lin;Fangxu Wang;Qi Rui;Jianfu Li;Qinglin Wang;Xiaoli Wang-.A novel square planar N24-ring with aromaticity in BeN4)[J].极端条件下的物质与辐射（英文）,2022(03):40-46
A类：
BeN4,nmm,Be3N2
B类：
novel,square,planar,N24,ring,aromaticity,structural,search,leads,prediction,alkaline,earth,nitride,containing,This,compound,particular,chemical,bonding,pattern,giving,potential,high,energy,density,material,P4,phase,may,be,stable,under,ambient,conditions,bandgap,eV,It,predicted,have,thermodynamic,kinetic,stability,due,transfer,outer,shell,electrons,atom,cluster,2p,orbital,accommodating,lone,pair,total,six,most,striking,feature,indicating,that,exhibits,Under,kJ,relative,gas,synthesis,might,possible,pressures,above,GPa
AB值：
0.55292
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机标中图分类号，由域田数据科技根据网络公开资料自动分析生成，仅供学习研究参考。
