First principles investigations of the hydrogenation effects on the electronic structure and the chemical bonding of CeIrAl

Article ID	Journal	Published Year	Pages	File Type
1505318	Solid State Sciences	2011	5 Pages	PDF

Abstract

âº Hydrogen positioning in CeIrAl from ab initio leads to its coordination within Ce3Ir tetrahedra. âº Interpreting the experimental findings of Ce valence change intermediateÂ âÂ trivalent in CeIrAlH2. âº Hydrogen charge:Â â0.39. It is weakly bonded in the intermetallic substructure. âº The results allow assessing the reversibility of hydrogen absorption/desorption in CeIrAl.

Keywords

DFT Intermetallics Electronic structures Hydrogen Chemical bonding

Related Topics

Physical Sciences and Engineering Materials Science Ceramics and Composites

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First principles investigations of the hydrogenation effects on the electronic structure and the chemical bonding of CeIrAl

Authors

Samir F. Matar, Adel F. Al Alam, Michel Nakhl, Rainer Pöttgen, Bernard Chevalier, Naïm Ouaini,