摘要
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.
源语言 | 英语 |
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页(从-至) | 1129-1133 |
页数 | 5 |
期刊 | Journal of Computational and Theoretical Nanoscience |
卷 | 9 |
期 | 8 |
DOI | |
出版状态 | 已出版 - 2012 |
已对外发布 | 是 |