Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N4 Molecules

Suna Pang, Feng Wang*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

2 引用 (Scopus)

摘要

A computational study promises insight into molecular crystals consisting of the tetrahedral form of N4 molecules (Td-N4). Here, our efforts are focused on theoretically predicting the existence of the molecular crystals consisting of Td-N4 molecules. On the basis of the first principles of Born–Oppenheimer molecular dynamics under constant temperature and pressure, and geometry optimizations under hydrostatic pressures without any constrained parameters, molecular crystals consisting of Td-N4 molecules were confirmed to be dynamically and thermally metastable. Our analysis shows that, with high detonation performance and high stability, these Td-N4 molecular crystals can indeed be potential candidates as high-energy density explosives.

源语言英语
文章编号5503
期刊International Journal of Molecular Sciences
23
10
DOI
出版状态已出版 - 1 5月 2022

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