Advanced Theory and Simulations, volume 4, issue 5, pages 2000283
Fully Active Nitrogen Energetic Chains Mg 2 (N 5 ) 2 N 2 [Mg 2 (N 5 ) 2 N 2 ] n under Ambient Conditions
Yang Gao
1, 2
,
Rui Wang
2
,
Jiehong Lei
1
,
Yu Zhu
2
,
Danhui Li
2
,
Lei Zhang
3, 4
,
Weiyu Xie
2
,
3
CAEP Software Center for High Performance Numerical Simulation Beijing 100088 China
|
4
Institute of Applied Physics and Computational Mathematics Beijing 100088 China
|
Publication type: Journal Article
Publication date: 2021-03-25
Journal:
Advanced Theory and Simulations
Quartile SCImago
Q1
Quartile WOS
Q1
SJR: 0.661
CiteScore: 5.5
Impact factor: 2.9
ISSN: 25130390
Multidisciplinary
Statistics and Probability
Numerical Analysis
Modeling and Simulation
Abstract
Pentazolate anion (cyclo-N5−) is a high energy density unit that has been synthesized. However, how to make cyclo-N5− complexes stable under ambient condition, without the presence of nonenergetic components, such as H3O+ and NH4+, has always been a challenge. In this work, a fully active nitrogen energetic chain Mg2(N5)2N2[Mg2(N5)2N2]n (denoted as ANECn, n ≥ 1) is reported, which has high nitrogen content up to 78%. More importantly, first-principles calculations and molecular dynamics simulations confirm the stability of this structure without external supports. Further electronic structure analysis indicates that the charge transfer from Mg to cyclo-N5− leads to strong covalent bonds, which promotes the stability of cyclo-N5− in the chain structures. This finding can contribute to rational design and synthesis of novel high-energy density materials.
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Gao Y. et al. Fully Active Nitrogen Energetic Chains Mg 2 (N 5 ) 2 N 2 [Mg 2 (N 5 ) 2 N 2 ] n under Ambient Conditions // Advanced Theory and Simulations. 2021. Vol. 4. No. 5. p. 2000283.
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Gao Y., Wang R., Lei J., Zhu Yu., Li D., Zhang L., Xie W., Wang Z. Fully Active Nitrogen Energetic Chains Mg 2 (N 5 ) 2 N 2 [Mg 2 (N 5 ) 2 N 2 ] n under Ambient Conditions // Advanced Theory and Simulations. 2021. Vol. 4. No. 5. p. 2000283.
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TY - JOUR
DO - 10.1002/adts.202000283
UR - https://doi.org/10.1002/adts.202000283
TI - Fully Active Nitrogen Energetic Chains Mg 2 (N 5 ) 2 N 2 [Mg 2 (N 5 ) 2 N 2 ] n under Ambient Conditions
T2 - Advanced Theory and Simulations
AU - Lei, Jiehong
AU - Zhu, Yu
AU - Xie, Weiyu
AU - Wang, Zhigang
AU - Gao, Yang
AU - Wang, Rui
AU - Li, Danhui
AU - Zhang, Lei
PY - 2021
DA - 2021/03/25
PB - Wiley
SP - 2000283
IS - 5
VL - 4
SN - 2513-0390
ER -
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@article{2021_Gao,
author = {Jiehong Lei and Yu Zhu and Weiyu Xie and Zhigang Wang and Yang Gao and Rui Wang and Danhui Li and Lei Zhang},
title = {Fully Active Nitrogen Energetic Chains Mg 2 (N 5 ) 2 N 2 [Mg 2 (N 5 ) 2 N 2 ] n under Ambient Conditions},
journal = {Advanced Theory and Simulations},
year = {2021},
volume = {4},
publisher = {Wiley},
month = {mar},
url = {https://doi.org/10.1002/adts.202000283},
number = {5},
pages = {2000283},
doi = {10.1002/adts.202000283}
}
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MLA
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Gao, Yang, et al. “Fully Active Nitrogen Energetic Chains Mg 2 (N 5 ) 2 N 2 [Mg 2 (N 5 ) 2 N 2 ] n under Ambient Conditions.” Advanced Theory and Simulations, vol. 4, no. 5, Mar. 2021, p. 2000283. https://doi.org/10.1002/adts.202000283.