Metastable polymeric nitrogen nanotube from a zigzag sheet phase and first-principles calculations

Anguang Hu, Fan Zhang, and Tom Woo
Phys. Rev. B 82, 125410 – Published 7 September 2010

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 N6 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.

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  • Received 14 September 2009

DOI:https://doi.org/10.1103/PhysRevB.82.125410

©2010 American Physical Society

Authors & Affiliations

Anguang Hu1, Fan Zhang1, and Tom Woo2

  • 1Defence R&D Canada-Suffield, P.O. Box 4000, Medicine Hat, Alberta, Canada T1A 8K6
  • 2Department of Chemistry, University of Ottawa, D’Iorio Hall, Ottawa, Ontario, Canada K1N 6N5

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Vol. 82, Iss. 12 — 15 September 2010

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