Journal
PHYSICS LETTERS A
Volume 383, Issue 28, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.physleta.2019.125859
Keywords
Energetic gallium nitrides; Poly-nitrogen; Gentle pressure; Detonation performance; Conjugation effect
Categories
Funding
- National Key R&D Program of China [2018YFA0305900]
- National Natural Science Foundation of China [91745203, 11404134, 51572108, 11634004, 11574109, 11674122]
- Program for Chang jiang Scholars and Innovative Research Team in University [IRT_15R23]
- National Fund for Fostering Talents of Basic Science [J1103202]
- Jilin Provincial Science and Technology Development Project of China [20160520016JH]
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Here, the energetic gallium nitrides with the network and zigzag poly-nitrogen configurations at modest pressures have been predicted. The nitrogen-rich Cmc2(1)-GaN5, high-pressure P2(1)/m-GaN5 and C2/c-GaN6 phases can release higher energy of similar to 3.27 kJ g(-1), 4.12 kJ g(-1), 5.71 kJ g(-1), respectively, which are close to or even higher than that of the traditional high energy density materials TNT and possess distinguished detonation performance simulated. The predicted synthesis pressures of GaN5 and GaN6 (25 and 50 GPa) are much lower than that of the famous atomic cg-N. The VSEPR theory and Zintl-Klemm concept are employed to reasonably explain the bonding properties of N-N bonds in locally environments. High pressures modulate the electron transfer between the different orbits and further induce higher energy density. The conjugation effect of pi electrons in planar polymeric nitrogen chains is the main reason for the metallization of gallium nitrides. (C) 2019 Elsevier B.V. All rights reserved.
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