Tungsten Hexanitride with Single-Bonded Armchairlike Hexazine Structure at High Pressure.
Phys Rev Lett
; 126(6): 065702, 2021 Feb 12.
Article
em En
| MEDLINE
| ID: mdl-33635680
ABSTRACT
WN_{6} phase discovered at 126-165 GPa after heating of W in nitrogen. XRD refinements reveal a unit cell in space group R3[over ¯]m which is consistent with the WN_{6} structure with armchairlike hexazine (N_{6}) rings, while strong A_{1g} Raman mode confirms its NâN single bonds. Density functional theory (DFT) calculations reveal balanced contributions of attractive interactions between W and covalent N_{6} rings, and repulsions between N_{6} rings that make WN_{6} ultrastiff and tough. The WN_{6} phase displays long bond lengths in the nearest N-N and pressure-enhanced electronic band gap, which pave the way for finding novel nitrides.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Rev Lett
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
China