Author:
Benchafia El Mostafa,Wang Xianqin,Iqbal Zafar,Abedrabbo Sufian
Abstract
AbstractPostulated 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$$_6$$
6
and N$$_2$$
2
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$$_8$$
8
molecular crystal at zero pressure makes the N$$_6$$
6
–N$$_2$$
2
system more appealing. Dynamical and mechanical stabilities are investigated at 5 and 0 GPa, and vibrational frequencies are assessed for its Raman and IR spectra. The prospects of an experimental synthesis of the N$$_6$$
6
–N$$_2$$
2
polymeric system compared to cg-PN is higher because the C$$_{2h}$$
2
h
symmetry of N$$_6$$
6
within this crystal would be easier to target from the readily available N$$_3^-$$
3
-
azides and the observed N$$_{3}^+$$
3
+
and N$$_{3}^*$$
3
∗
radicals.
Funder
Khalifa University of Science and Technology
Abu Dhabi Award for Research Excellence (AARE) 2018
Publisher
Springer Science and Business Media LLC
Cited by
1 articles.
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