Abstract
Discovering stable polymeric nitrogen phases and exploring their properties are crucial for energy storage and conversion, garnering significant attention. In this study, we investigate the formation possibility of a stable compound between Ar and N(2) through ab initio calculations under low-pressure conditions (0-100 GPa). The novel super nitride, Imm2 ArN(10,) is designed to demonstrate robust thermodynamic stability under high pressures (91 GPa) and showcase the unique host-guest structure, in which guest atoms (Ar) are trapped inside the host polymeric N(10). Significantly, given the weak interaction between Ar and N atoms and a channel parallel to the c-crystallographic axis in ArN(10), we propose a novel method to stabilize the previously unknown polymeric nitrogen structure, Imm2-N(10), by removing the guest argon atoms from the natural channels of ArN(10). Imm2 ArN(10) and N(10) are thermodynamically and dynamically stable, with energy densities of 9.1 kJ g(-1) and 12.3 kJ g(-1), respectively-more than twice that of TNT. Additionally, ArN(10) and N(10) stand out as leading green energetic materials, boasting a superior explosion velocity of 17.56 km s(-1) and a detonation pressure of 1712 kbar, surpassing that of TNT. These findings significantly impact on the creation of pure nitrogen frameworks through chemical reactions involving inert elements under high pressure.