NOVEL NANOSCALE HIGH ENERGETIC MATERIALS: NANOSTRUCTURED POLYMERIC NITROGEN AND POLYNITROGEN

Novel nanostructured polynitrogen systems N8 and N4, encapsulated and doped into and onto carbon nanotubes (CNTs), respectively, have been modeled. First principles-based molecular dynamics calculations carried out showed that these nanostructured polynitrogen systems are stable in ambient pressure and temperature conditions. CNTs strongly contribute to the stability of the confined polynitrogen structures. This observation is discussed in terms of electronic interactions between carbon nanotubes and polynitrogen materials. Thermodynamics properties, such as heats of formation, have been calculated for these hybrid nanostructures, considered as potential high energetic materials. For the polynitrogen doping onto CNTs, a node-like conformation around nitrogen doping sites was observed in our simulations. To validate this theoretical assumption, we have performed synthesis of nitrogen-doped CNTs using chemical vapor deposition (CVD) method. Measurements of the nitrogen content have also been carried out. The bamboo-like structures of N-doped nanotubes have experimentally been confirmed.