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...

Szczegółowa specyfikacja

Opis bibliograficzny
Główni autorzy: Nicholas Capel, Devang Bharania, Sergei Manzhos
Format: Artykuł
Język:English
Wydane: MDPI AG 2015-11-01
Seria:Computation
Hasła przedmiotowe:
density functional theory
density functional tight binding
high energy density materials
nitrogen
Dostęp online:http://www.mdpi.com/2079-3197/3/4/574

Internet

http://www.mdpi.com/2079-3197/3/4/574

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