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Cubic gauche polynitrogen (cg-N) is an attractive high-energy densitymaterial. However, high-pressure synthesized cg-N will decompose atlow-pressure and cannot exist at ambient conditions. Here, the stabilities ofcg-N surfaces with and without saturations at different pressures andtemperatures are investigated systematically. Pristine surfaces at 0 GPa arevery brittle and will decompose at 300 K, especially (1 1 0) surface willcollapse completely just after structural relaxation, whereas thedecompositions of surfaces can be suppressed by applying pressure, indicatingthat surface instability causes the cg-N decomposition at low-pressure. Due tothe saturation of dangling bonds and transferring electrons to the surfaces,saturation with H can stabilize surfaces at ambient conditions, while OHsaturation cannot because of getting electrons from the surfaces. An acidicenvironment or surface saturation with less electronegative adsorbates is morefavorable for the stability of polymerized nitrogen.

Route to stabilize cubic gauche polynitrogen to ambient conditions via surface-saturation by hydrogen