Abstract
A metastable zigzag sheet phase of polymeric nitrogen has been theoretically predicted in phase transformations from the theoretically predicted structures of a denser nitrogen molecular zeta phase. Built from this sheet structure, a polymeric nitrogen nanotube is postulated to comprise 18 zigzag single-bonded motifs and computationally modeled using first-principles density-functional theory. The metastability of the nitrogen tube was demonstrated with structural optimization calculations, phonon dispersion calculations, and finite-temperature first-principles molecular-dynamics simulations. Band-structure calculations show that this metastable polymeric nitrogen nanotube is an insulator with a band gap of about 3.0 eV.
- Received 14 September 2009
DOI:https://doi.org/10.1103/PhysRevB.82.125410
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