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.
Keywords: DFT; POLYMERIC NITROGEN; SILICON CARBIDE NANOTUBE
Document Type: Short Communication
Publication date: 01 August 2012
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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