Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms

Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms

Abstract $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 is the first successfully synthesized salt that has a polymeric nitrogen moeity ( $$\hbox {N}_5^+$$ N 5 + ). Although 12 other $$\hbox {N}_5^+$$ N 5 + salts followed, with $$\hbox {N}_5\hbox {SbF}_6$$ N 5 SbF 6 and $$\hbox {N}_5\hbox {Sb}_2\hbox {F}_{1...

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Autores principales: El Mostafa Benchafia, Xianqin Wang, Zafar Iqbal, Sufian Abedrabbo
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/6ad3aa04d7c74ea795cea5a1059ddc78
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spelling oai:doaj.org-article:6ad3aa04d7c74ea795cea5a1059ddc782021-12-02T14:26:20ZPredicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms10.1038/s41598-021-86855-22045-2322https://doaj.org/article/6ad3aa04d7c74ea795cea5a1059ddc782021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-86855-2https://doaj.org/toc/2045-2322Abstract $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 is the first successfully synthesized salt that has a polymeric nitrogen moeity ( $$\hbox {N}_5^+$$ N 5 + ). Although 12 other $$\hbox {N}_5^+$$ N 5 + salts followed, with $$\hbox {N}_5\hbox {SbF}_6$$ N 5 SbF 6 and $$\hbox {N}_5\hbox {Sb}_2\hbox {F}_{11}$$ N 5 Sb 2 F 11 being the most stable, the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 remains unknown. Currently, it is impossible to experimentally determine the structures of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 due to its marginal stability and explosive nature. Here, following an ab initio evolutionary prediction and using only the stoichiometry of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 as a starting point, we were able to reveal the crystal structure of this high energy density material (HEDM). The $$\hbox {C}_{2V}$$ C 2 V symmetry of the $$\hbox {N}_5^+$$ N 5 + cation, as suggested from earlier investigations, is confirmed to be the symmetry adopted by this polymeric nitrogen within the crystal. This result gave full confidence in the validity of this crystal prediction approach. While stability of the $$\hbox {N}_5^+$$ N 5 + within the crystal is found to be driven by electronic considerations, the marginal stability of this HEDM is found to be related to a partial softening of its phonon modes.El Mostafa BenchafiaXianqin WangZafar IqbalSufian AbedrabboNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution DOAJ
collection DOAJ
language EN
topic Medicine
R
Science
Q
spellingShingle Medicine
R
Science
Q
El Mostafa Benchafia
Xianqin Wang
Zafar Iqbal
Sufian Abedrabbo
Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms
description Abstract $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 is the first successfully synthesized salt that has a polymeric nitrogen moeity ( $$\hbox {N}_5^+$$ N 5 + ). Although 12 other $$\hbox {N}_5^+$$ N 5 + salts followed, with $$\hbox {N}_5\hbox {SbF}_6$$ N 5 SbF 6 and $$\hbox {N}_5\hbox {Sb}_2\hbox {F}_{11}$$ N 5 Sb 2 F 11 being the most stable, the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 remains unknown. Currently, it is impossible to experimentally determine the structures of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 due to its marginal stability and explosive nature. Here, following an ab initio evolutionary prediction and using only the stoichiometry of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 as a starting point, we were able to reveal the crystal structure of this high energy density material (HEDM). The $$\hbox {C}_{2V}$$ C 2 V symmetry of the $$\hbox {N}_5^+$$ N 5 + cation, as suggested from earlier investigations, is confirmed to be the symmetry adopted by this polymeric nitrogen within the crystal. This result gave full confidence in the validity of this crystal prediction approach. While stability of the $$\hbox {N}_5^+$$ N 5 + within the crystal is found to be driven by electronic considerations, the marginal stability of this HEDM is found to be related to a partial softening of its phonon modes.
format article
author El Mostafa Benchafia
Xianqin Wang
Zafar Iqbal
Sufian Abedrabbo
author_facet El Mostafa Benchafia
Xianqin Wang
Zafar Iqbal
Sufian Abedrabbo
author_sort El Mostafa Benchafia
title Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms
title_short Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms
title_full Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms
title_fullStr Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms
title_full_unstemmed Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms
title_sort predicting the crystal structure of $$\hbox {n}_5\hbox {asf}_6$$ n 5 asf 6 high energy density material using ab initio evolutionary algorithms
publisher Nature Portfolio
publishDate 2021
url https://doaj.org/article/6ad3aa04d7c74ea795cea5a1059ddc78
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AT xianqinwang predictingthecrystalstructureofhboxn5hboxasf6n5asf6highenergydensitymaterialusingabinitioevolutionaryalgorithms
AT zafariqbal predictingthecrystalstructureofhboxn5hboxasf6n5asf6highenergydensitymaterialusingabinitioevolutionaryalgorithms
AT sufianabedrabbo predictingthecrystalstructureofhboxn5hboxasf6n5asf6highenergydensitymaterialusingabinitioevolutionaryalgorithms
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