Novel All-Nitrogen Molecular Crystals Composed of Tetragonal N4 Molecules

Abstract

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.

Insights into the energetic performance from structures: a density functional theory study on N6

“…14 The main target compounds include N 4 , N 6 , N 8 , N 10 , N 60 , etc. 15–21 The predicted detonation performance of cubic N 4 was 13.24 km s −1 /77.02 GPa, and the values for N 8 and N 10 were 14.86 km s −1 /108.39 GPa and 12.08 km s −1 /58.05 GPa, respectively. The calculated properties of N 60 were even as high as 17.31 km s −1 and 196.0 GPa.…”