Insights into the energetic performance from structures: a density functional theory study on N 6

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. N6-1 with 3D caged structures exhibits t...

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Veröffentlicht in:	New journal of chemistry 2022-07, Vol.46 (29), p.14170-14176
Hauptverfasser:	Lang, Qing, Xu, Yuangang, Jiang, Shuaijie, Lu, Ming
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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