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In recent years, cyclo -N 5  - has attracted extensive attention because all-nitrogen high-energy-density materials (HEDMs) have been expected to reach a TNT equivalent of over 3.0. However, for cyclo -N 5  - -containing HEDMs, the stabilization mechanism has remained enigmatic. In this study, two typical cyclo -N 5  - -containing metal hydrates, [Na(H 2 O)(N 5 )]·2H 2 O (Na- cyclo -N 5  - ) and [Mg(H 2 O) 6 (N 5 ) 2 ]·4H 2 O (Mg- cyclo -N 5  - ), are selected to gain insights into the factors affecting their stability by the first-principles method. Both binding/lattice energy calculations and density of states analysis show that Mg- cyclo -N 5  - is more stable than Na- cyclo -N 5  - . Hydrogen bonding is the main stabilization mechanism for stabilizing crystals and cyclo -N 5  - . Two types of hydrogen bonds, O-H···O and O-H···N, are clarified, which construct a 3D hydrogen bond network in Mg- cyclo -N 5  - and an intralayer 2D hydrogen bond network in Na- cyclo -N 5  - . Moreover, nonuniform stress causes distortion of cyclo -N 5  - . Comparing the two samples, the distortion degree of cyclo -N 5  - is higher in Na- cyclo -N 5  - , which indicates tha cyclo -N 5  - decomposition is easier. These findings will enhance the future prospects for the design and synthesis of cyclo -N 5  - -containing HEDMs.

Hydrogen Bond and π-π Stacking Interaction: Stabilization Mechanism of Two Metal Cyclo-N5–-Containing Energetic Materials

Hydrogen Bond and π-π Stacking Interaction: Stabilization Mechanism of Two Metal Cyclo-N₅^–-Containing Energetic Materials