A polymeric nitrogen N[Formula: see text]-N[Formula: see text] system with enhanced stability at low pressure.

ABSTRACT: Postulated in 1992 and synthesized in 2004 above 2000 K and 110 GPa, the singly-bonded nitrogen cubic gauche crystal (cg-PN) is still considered to be the ultimate high energy density material (HEDM). The search however has continued for a method to synthesize cg-PN at more ambient conditions or find HEDMs which can be synthesized at lower pressure and temperature. Here, using ab initio evolutionary crystal prediction techniques, a simpler nitrogen-based molecular crystal consisting of N[Formula: see text] and N[Formula: see text] molecules is revealed to be a more favorable polynitrogen at lower pressures. The energetic gain of  534 meV/atom over cg-PN and  138 meV/atom over the N[Formula: see text] molecular crystal at zero pressure makes the N[Formula: see text]-N[Formula: see text] sys

SUBMITTER: Benchafia EM 

PROVIDER: S-EPMC9468181 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature