Predicting the crystal structure of N5AsF6 high energy density material using ab initio evolutionary algorithms
N 5 AsF 6 is the first successfully synthesized salt that has a polymeric nitrogen moeity ( N 5 + ). Although 12 other N 5 + salts followed, with N 5 SbF 6 and N 5 Sb 2 F 11 being the most stable, the crystal structure of N 5 AsF 6 remains unknown. Currently, it is impossible to experimentally deter...
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| Vydáno v: | Scientific reports Ročník 11; číslo 1 |
|---|---|
| Hlavní autoři: | , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
London
Nature Publishing Group UK
12.04.2021
Nature Publishing Group |
| Témata: | |
| ISSN: | 2045-2322 |
| On-line přístup: | Získat plný text |
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| Shrnutí: | N
5
AsF
6
is the first successfully synthesized salt that has a polymeric nitrogen moeity (
N
5
+
). Although 12 other
N
5
+
salts followed, with
N
5
SbF
6
and
N
5
Sb
2
F
11
being the most stable, the crystal structure of
N
5
AsF
6
remains unknown. Currently, it is impossible to experimentally determine the structures of
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
N
5
AsF
6
as a starting point, we were able to reveal the crystal structure of this high energy density material (HEDM). The
C
2
V
symmetry of the
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
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. |
|---|---|
| Bibliografie: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 |
| ISSN: | 2045-2322 |
| DOI: | 10.1038/s41598-021-86855-2 |