Tetragonal crystalline carbon nitrides: theoretical predictions.
Phys Rev Lett
; 86(4): 652-5, 2001 Jan 22.
Article
en En
| MEDLINE
| ID: mdl-11177904
New tetragonal phases of crystalline carbon nitride (CN) and their atomic structures have been identified using a self-consistent-charge density-functional tight-binding method. A tetragonal rocksalt structure provides theoretical support to recent experimental evidence for a stoichiometric CN phase with tetragonal symmetry. A body-centered tetragonal CN phase with 1:1 stoichiometry is predicted to be highly stable and of interesting atomic structure with complicated C-C and N-N dimerizations along the c axis. The cubic-to-tetragonal transitions are carefully examined to understand the underlying mechanism.
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Colección:
01-internacional
Base de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Phys Rev Lett
Año:
2001
Tipo del documento:
Article
País de afiliación:
Estados Unidos
Pais de publicación:
Estados Unidos