A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8
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چکیده
منابع مشابه
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 gauche (cg) nitrogen and molecular (vdW-bound) N8 crystals. Among several tested parametrizations of N...
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ژورنال
عنوان ژورنال: Computation
سال: 2015
ISSN: 2079-3197
DOI: 10.3390/computation3040574