Balanced design for the feasible super rocket fuels: A first-principle study on gauche CHN and CHN.

On the basis of the framework of cubic gauche nitrogen (cg-N), six one-eighth methanetriyl groups (>CH-) substitutes and fifteen one-fourth >CH- substitutes were optimized using the first-principle calculations based on density functional theory (DFT). Both one-eighth and one-fourth substitutes still keep the gauche structures with the simple formula CHN and CHN, respectively. The most thermodynamic stable gauche CHN and CHN are P2 qtg-CHN I and P2 qtg-CHN III, respectively. No probability density of C-C single bonds and high probability densities of C-N-C structures were found in the two substitutes. Although gauche CHN and CHN lose energy density in contrast to cg-N, they win kinetic stability and combustion temperature (T). Thus, they are more feasible than cg-N, and more effective than the traditional rocket fuels.