Effect of C–O Bonding on the Stability and Energetics of High-Energy Nitrogen-Carbon Molecules N₁₀C₂ and N₁₆C₂

Abstract

Molecules consisting of nitrogen have been the subject of much attention due to their potential as high-energy materials. Complex molecules consisting entirely of nitrogen can be subject to rapid decomposition, and therefore other atoms are incorporated into the structure to enhance stability. Previous studies have explored the incorporation of carbon atoms into otherwise all-nitrogen cages molecules. The current study involves two such cages, N 10 C 2 and N 16 C 2 , whose structures are derived from N 12 and N 18 , respectively. The N 10 C 2 and N 16 C 2 cages in this study are modified by bonding groups O 3 and CO 3 to determine the effect on the relative energies between the isomers and on the thermodynamic energy release properties. Energetic trends for N 10 C 2 and N 16 C 2 are calculated and discussed.

Synthesis and Stabilization of Cubic Gauche Polynitrogen under Radio-Frequency Plasma

“…The heteroatom lowers the polymerization and decomposition pressure. For instance, the heteroatoms, such as Li, Na, Cs, Ca, C, and so on, will enhance the PN stability as an electron donor, which will cause the redistribution of electrons and metallization of the system, resulting in a change in chemical bonding. The competition between ionic and covalent bonding promotes new nitrogen phases other than triply bonded N 2 .…”