Stabilization of the High-Energy-Density CuN5 Salts under Ambient Conditions by a Ligand Effect
2020
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 the aromaticity of cyclo-N5–. The calculated results show that
the P212121-CuN5 and P21/c-CuN5 structures exhibit high dynamic and thermal stability up
to 400 K, indicating that they can be stabilized under ambient conditions.
The decomposing energy of P212121-CuN5 and P21/c-CuN5 can reach up to 2.40 and 2.42
kJ/g, respectively. Strikingly, the detonation velocity and the pressure
of P212121-CuN5 is predicted to be up to 10.42 km/s and 617.46 kbar, respectively,
indicating that they are promising high-energy candidates in the field
of explosive combustion.
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