Stabilization of the High-Energy-Density CuN₅ Salts under Ambient Conditions by a Ligand Effect.

ABSTRACT: A series of excellent works have demonstrated that high-nitrogen-content metal pentazolate (cyclo-N₅ ^-) compounds could be stabilized by high pressure. However, under ambient conditions, low stability precludes their synthesis and application in the field of high-energy-density material. In this work, by using a constrained structure search method, we predicted two new structures as P2₁2₁2₁-CuN₅ and P2₁/c-CuN₅ containing cyclo-N₅ ^- with strong N-N and Cu-N bonds. In both structures, cyclo-N₅ ^- form four coordination with the Cu⁺ ligand, which increases the structural stability by lowering the disturbance to

SUBMITTER: Yi W 

PROVIDER: S-EPMC7097991 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature