Pressure-Driven Ne-Bearing Polynitrides with Ultrahigh Energy Density  

作　　者：Lulu Liu Shoutao Zhang Haijun Zhang 刘璐璐;张守涛;张海军(National Laboratory of Solid State Microstructures,School of Physics,Nanjing University,Nanjing 210093,China;Collaborative Innovation Center of Advanced Microstructures,Nanjing University,Nanjing 210093,China;Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education,Northeast Normal University,Changchun 130024,China)

机构地区：[1]National Laboratory of Solid State Microstructures,School of Physics,Nanjing University,Nanjing 210093,China [2]Collaborative Innovation Center of Advanced Microstructures,Nanjing University,Nanjing 210093,China [3]Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education,Northeast Normal University,Changchun 130024,China

出　　处：《Chinese Physics Letters》2022年第5期49-57,共9页中国物理快报（英文版）

基　　金：supported by the National Key Research and Development Program of China(Grant No.2021YFA1400400);the Fundamental Research Funds for the Central Universities(Grant No.020414380185);the Natural Science Foundation of Jiangsu Province(Grant No.BK20200007);the National Natural Science Foundation of China(Grant Nos.12074181,11834006,and 11704062);the Fok Ying-Tong Education Foundation of China(Grant No.161006);the Fund from Jilin Province(Grant No.JJKH20221152KJ)。

摘　　要：Neon(Ne)can reveal the evolution of planets,and nitrogen(N)is the most abundant element in the Earth’s atmosphere.Considering the inertness of neon,whether nitrogen and neon can react has aroused great interest in condensed matter physics and space science.Here,we identify three new Ne–N compounds(i.e.,NeN_(6),NeN_(10),and NeN_(22))under pressure by frst-principles calculations.We fnd that inserting Ne into N_(2) substantially decreases the polymeric pressure of the nitrogen and promotes the formation of abundant polynitrogen structures.Especially,NeN_(22)acquires a duplex host-guest structure,in which guest atoms(Ne and N_(2)dimers)are trapped inside the crystalline host N_(20)cages.Importantly,both NeN_(10)and NeN_(22)not only are dynamically and mechanically stable but also have a high thermal stability up to 500K under ambient pressure.Moreover,ultra-high energy densities are obtained in NeN_(10)(11.1 kJ/g),NeN_(22)(11.5 kJ/g),tetragonal t-N_(22)(11.6 kJ/g),and t-N_(20)(12.0 kJ/g)produced from NeN_(22),which are more than twice the value of trinitrotoluene(TNT).Meanwhile,their explosive performance is superior to that of TNT.Therefore,NeN_(10),NeN_(22),t-N_(22),and t-N_(20)are promising green high-energy-density materials.This work promotes the study of neon-nitrogen compounds with superior properties and potential applications.

关 键 词：materials AMBIENT CRYSTALLINE 

分 类 号：O613.12[理学—无机化学] O469[理学—化学]