MATAR, Samir F.; PÖTTGEN, Rainer; AL ALAM, Adel F.; OUAÏNI, Naïm

doi:10.1016/j.jssc.2012.02.038

Metadatos

Mostrar el registro completo del ítem

Licencia de uso del documento

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

PÖTTGEN, Rainer
Institut für Anorganische und Analytische Chemie

AL ALAM, Adel F.
Faculté des Sciences et de Génie Informatique

Idioma

Article de revue

Este ítem está publicado en

Journal of Solid State Chemistry. 2012, vol. 190, p. 191-195

Elsevier

Resumen en inglés

The electronicstructure of the ternary nitride Li2ZrN2 is examined from abinitio with DFT computations for an assessment of the properties of chemicalbonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N-N interactions are found dominant at the top of the valence band of Li2ZrN2 and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li2−xZrN2 (x=∼1) is favored.< Leer menos

Palabras clave en inglés

Lithium

Nitrides

DFT

Crystal chemistry

Chemical bonding

Metadatos

Licencia de uso del documento

Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2

Idioma

Este ítem está publicado en

Resumen en inglés

Palabras clave en inglés

DOI

Orígen

Centros de investigación