BETRANHANDY, Emmanuel; MATAR, Samir F.

doi:10.1103/PhysRevB.72.205108

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BETRANHANDY, Emmanuel
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Physical Review B: Condensed Matter and Materials Physics (1998-2015). 2005, vol. 72, n° 20, p. 205108

American Physical Society

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A new chemical system SiNF is proposed as a candidate for potential applications based on calculations within the density functional theory in its local density approximation. Different structural setups were built based on a geomimetism principle. All proposed structures were fully geometry optimized using ultrasoft pseudopotentials. From the cohesive energies used as a selection criterion TiOCl-derived and stishovite-based silicon nitrofluoride are evidenced as most stable varieties. The electronic band structure and chemical bonding properties show insulating behavior with a wide band direct gap and stress the different chemical roles played by nitrogen and fluorine. Theoretical K-edge XANES spectra for Si, N, and F are provided as a signature tool of analysis for potential syntheses.< Leer menos

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Ab initio investigation of the nitrofluoride SiNF

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