Energy storage capacity of polymeric nitrogen

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.

Keywords:

• Polymeric nitrogen;
• Energy storage capacity

Acknowledgements

This work was supported by the Department of Defense (DoD) through a MURI grant managed by the Army Research Office (ARO). Calculations were carried out on the Rice Tera Cluster funded by NSF under Grant No. EIA-0216467, Intel, HP.