Deriving High-Energy-Density Polymeric Nitrogen N₁₀ from the Host-Guest ArN₁₀ Compound.

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 N₂ 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 N₁₀. Significantly, given the weak interaction between Ar and N atoms and a channel parallel to the c-crystallographic axis in ArN₁₀, we propose a novel method to stabilize the previ

SUBMITTER: Liu L 

PROVIDER: S-EPMC11820297 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature