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.,NeN6,NeN10,and NeN22)under pressure by first-principles calculations.We find that inserting Ne into N2 substantially de-creases the polymeric pressure of the nitrogen and promotes the formation of abundant polynitrogen structures.Especially,NeN22 acquires a duplex host-guest structure,in which guest atoms(Ne and N2 dimers)are trapped inside the crystalline host N20 cages.Importantly,both NeN10 and NeN22 not only are dynamically and mechan-ically stable but also have a high thermal stability up to 500 K under ambient pressure.Moreover,ultra-high energy densities are obtained in NeN10(11.1 kJ/g),NeN22(11.5kJ/g),tetragonal t-N22(11.6kJ/g),and t-N20(12.0kJ/g)produced from NeN22,which are more than twice the value of trinitrotoluene(TNT).Meanwhile,their explosive performance is superior to that of TNT.Therefore,NeN10,NeN22,t-N22,and t-N20 are promising green high-energy-density materials.This work promotes the study of neon-nitrogen compounds with superior properties and potential applications.

Lulu Liu;Shoutao Zhang;Haijun Zhang

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

中国物理快报（英文版）

[1]Lulu Liu;Shoutao Zhang;Haijun Zhang-.Pressure-Driven Ne-Bearing Polynitrides with Ultrahigh Energy Density)[J].中国物理快报（英文版）,2022(05):76-98

Polynitrides,Neon,NeN6,NeN10,NeN22,polynitrogen

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