Polymeric nitrogen chain confined inside a silicon carbide nanotube

New hybrid materials, where polymeric nitrogen chains are encapsulated in silicon carbide nanotubes, are designed and studied by using first-principles calculations. Two models are constructed with respect to zigzag and armchair nanotubes. According to the calculated electronic structure, the room-temperature stabilization of the hybrid materials is demonstrated to originate from the electrostatic attraction between the two subsystems, which is induced by visible electron transfer. The present work provides a new guiding way to synthesize nitrogen-based high-energy-density materials.