Density functional theory studies on N₄ and N₈ species: Focusing on various structures and excellent energetic properties.

ABSTRACT: All-nitrogen materials, as a unique branch of energetic materials, have gained huge attentions, of which cyclo-N ₅ ^- derivatives are the representative synthetically reported materials. However, the energetic performance of cyclo-N ₅ ^- compounds has certain limitations and cannot go beyond that of CL-20. In order to reach the higher energy, in this work, we presented two kinds of polynitrogen species, N₄ and N₈. Two isomers of N₄ and four isomers of N₈ were fully calculated by using density functional theory (DFT). Theoretical results show that all these polynitrogen materials exhibit excellent heats of formation (7.92-16.60 kJ g^-1), desirable detonat

SUBMITTER: Lang Q 

PROVIDER: S-EPMC9492962 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature