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Computation 2015, 3(4), 574-585; doi: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

1
Department of Mechanical Engineering, Queens’ College, University of Cambridge, Silver St., Cambridge CB3 9ET, UK
2
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 density functional theory; density functional tight binding; high energy density materials; nitrogen
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

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.

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