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

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

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 gauch...

पूर्ण विवरण

ग्रंथसूची विवरण
मुख्य लेखकों:	Nicholas Capel, Devang Bharania, Sergei Manzhos
स्वरूप:	लेख
भाषा:	English
प्रकाशित:	MDPI AG 2015-11-01
श्रृंखला:	Computation
विषय:	density functional theory density functional tight binding high energy density materials nitrogen
ऑनलाइन पहुंच:	http://www.mdpi.com/2079-3197/3/4/574

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