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

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.75.140101
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TypeArticle
Journal titlePhys. Rev. B
Physical Review B (Condensed Matter and Materials Physics)
Volume75
Issue14
Pages1401014; # of pages: 140098
Subjectab initio calculations; crystal structure; density functional theory; metastable states; molecular dynamics method; phonon dispersion relations; polymer structure
AbstractRecognition 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.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327639
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Record identifier40bd297f-aaec-4d87-8a80-e9bc92573351
Record created2009-09-10
Record modified2016-05-09
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