Stabilization of Energetic Compounds into the Nanoscale Carbon Materials: Insights from Computational Simulations

Carbon materials, such as carbon nanotube and graphene, are promising candidates for the stabilization of energetic compounds by inducing certain arrangements of energetic molecules through confinement. We studied the structure rearrangements of NM confined in single-walled carbon nanotube (SWNT) and graphene (GRA), and its reaction activities. The investigations show that the NM tends to align head-to-tail when confined. The structures depend on the radius of SWNTs and the distance between GRA bilayers, and the energy surfaces of initial reaction of NM alters when attached to GRA surface. Moreover, the binding energy of C-N bond increases, suggesting better thermal stability when confined in SWNT.