Low-pressure metastable phase of single-bonded polymeric nitrogen from a helical structure motif and first-principles calculations

PDF

Authors
  1. Zahariev, F.
  2. Hooper, J.
  3. Alavi, S.
  4. Zhang, F.
  5. Woo, T.K.
Corporate Authors
Defence R&D Canada - Suffield, Ralston ALTA (CAN);Ottawa Univ, Ottawa ONT (CAN) Dept of Chemistry
Abstract
Recognition of helical structural motifs in the experimentally observed cubic gauche (CG) crystal lattice has led to the discovery of a single-bonded nonlayered nitrogen structure that we have named chaired web (CW). First-principles density functional theory calculations reveal that CW, which was originally identified at high pressures, possesses metastability at ambient conditions as well. The metastability is demonstrated by both high-quality phonon dispersion calculations and finite-temperature first-principles molecular dynamics simulations. In addition, the CW phase is thermodynamically more stable than the CG phase in the ambient pressure regime.
Report Number
DRDC-SUFFIELD-SL-2006-218 — Scientific Literature
Date of publication
12 Apr 2007
Number of Pages
4
DSTKIM No
CA033927
CANDIS No
533306
Format(s):
Document Image stored on Optical Disk

Permanent link

Document 1 of 1

Date modified: