A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen  Including a High Energy Density Material N8

Capel, Nicholas; Bharania, Devang; Manzhos, Sergei

doi:10.3390/computation3040574

Volume 3, Issue 4

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Computation 2015, 3(4), 574-585; https://doi.org/10.3390/computation3040574

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N₈

Nicholas Capel¹, Devang Bharania² and Sergei Manzhos^2,*

Department of Mechanical Engineering, Queens’ College, University of Cambridge, Silver St., Cambridge CB3 9ET, UK

Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576, Singapore

Author to whom correspondence should be addressed.

Academic Editor: Karlheinz Schwarz

Received: 23 September 2015 / Revised: 28 October 2015 / Accepted: 4 November 2015 / Published: 11 November 2015

(This article belongs to the Section Computational Chemistry)

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Abstract

We present a comparative dispersion-corrected Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB-D) study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered highly energetic phases: covalently bound cubic gauche (cg) nitrogen and molecular (vdW-bound) N₈ crystals. Among several tested parametrizations of N–N interactions for DFTB, we identify only one that is suitable for modeling of all these phases. This work therefore establishes the applicability of DFTB-D to studies of phases, including highly metastable phases, of nitrogen, which will be of great use for modelling of dynamics of reactions involving these phases, which may not be practical with DFT due to large required space and time scales. We also derive a dispersion-corrected DFT (DFT-D) setup (atom-centered basis parameters and Grimme dispersion parameters) tuned for accurate description simultaneously of several nitrogen allotropes including covalently and vdW-bound crystals and including high-energy phases. View Full-Text

Keywords: density functional theory; density functional tight binding; high energy density materials; nitrogen

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Capel, N.; Bharania, D.; Manzhos, S. A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N₈. Computation 2015, 3, 574-585.