Abstract
The hybrid structure of polymeric nitrogen chains and carbon nanotube bundle (CNTB) is studied using first-principle calculations. Our finite temperature molecular dynamics simulations show the hybrid system to be very stable at room temperature. The detailed electronic structure is also revealed in this study. According to the calculated electronic structure, the room temperature stabilization of the hybrid material has been demonstrated to originate from the electron transfer from carbon nanotubes (CNTS) to polymeric nitrogen chains. The present work provides a new way to synthesize nitrogen-based high-energy-density materials (HEDM).
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