Energy storage capacity of polymeric nitrogen

Jamal Uddin, Verónica Barone, Gustavo E. Scuseria

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

We present electronic structure calculations on the single-bonded cubic gauche form of polymeric nitrogen and predict its energy storage capacity using density functional theory, Gaussian-type orbitals, and periodic boundary conditions. We have used several exchange correlation functionals including the local spin density approximation, generalized gradient approximation (GGA), a non-empirical meta-GGA, and a screened exchange hybrid functional. Our results indicate that solid polymeric nitrogen has a higher energy storage capacity than previously reported.

Original languageEnglish
Pages (from-to)745-749
Number of pages5
JournalMolecular Physics
Volume104
Issue number5-7
DOIs
StatePublished - Mar 10 2006

Keywords

  • Energy storage capacity
  • Polymeric nitrogen;

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