Insights into the energetic performance from structures: a density functional theory study on N
In this study, in order to compare the energetic performance of poly-nitrogen compounds with different structures, N 6 was taken as an example, and three bi-ring structures of N 6 were presented and calculated by using density functional theory (DFT) methods. N 6 -1 with 3D caged structures exhibits...
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Veröffentlicht in: | New journal of chemistry 2022-07, Vol.46 (29), p.1417-14176 |
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Zusammenfassung: | In this study, in order to compare the energetic performance of poly-nitrogen compounds with different structures, N
6
was taken as an example, and three bi-ring structures of N
6
were presented and calculated by using density functional theory (DFT) methods.
N
6
-1
with 3D caged structures exhibits the highest density (1.64 g cm
−3
), highest heat of formation (1262.2 kJ mol
−1
), best detonation performance (
D
: 10 899 m s
−1
;
P
: 50.7 GPa) and best specific impulse (422.7 s) among the three N
6
isomers. V-shaped
N
6
-2
(
d
: 1.58 g cm
−3
;
D
: 10 093 m s
−1
;
P
: 41.3 GPa) has higher density and detonation performance than
N
6
-3
(
d
: 1.50 g cm
−3
;
D
: 9714 m s
−1
; and
P
: 44.6 GPa) with a chair-like structure. All three designed materials show a better precited detonation performance and specific impulses (387.2-422.7 s) than CL-20 (
D
: 9406 m s
−1
;
P
: 44.6 GPa; and
I
sp
: 272.6 s), and the detonation properties of
N
6
-1
can be compared to those of octanitrocubane (ONC,
D
: 10 100 m s
−1
; and
P
: 50.0 GPa). The surface electrostatic potentials, frontier molecular orbitals, and weak interactions were also analyzed to further understand the structure-performance relationship.
This work presented a DFT study of three bi-ring N
6
isomers, and their structure-property relationships were fully explored. Caged N
6
exhibits the highest energetic performance, revealing its great potential as a new HEDM. |
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ISSN: | 1144-0546 1369-9261 |
DOI: | 10.1039/d2nj02558b |