First principles investigations of the hydrogenation effects on the electronic structure and the chemical bonding of CeIrAl
Language
en
Article de revue
This item was published in
Solid State Sciences. 2011, vol. 13, n° 9, p. 1704-1708
Elsevier
English Abstract
Hydrogenation of CeIrAl, leading to CeIrAlH<sub>2</sub>, induces both changes of the crystal and electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen leads to its ...Read more >
Hydrogenation of CeIrAl, leading to CeIrAlH<sub>2</sub>, induces both changes of the crystal and electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen leads to its coordination within Ce<sub>3</sub>Ir tetrahedra and allows reproducing and interpreting the experimental findings of a Ce valence change from intermediate to trivalent in CeIrAlH<sub>2</sub> through the bonding of hydrogen with Ce and Ir. From Bader analysis of the charge density, hydrogen carries a charge of −0.39 and is found from energy differences to be weakly and covalently bonded in the intermetallic substructure. The results allow assessing the reversibility of hydrogen absorption/desorption in CeIrAl.Read less <
English Keywords
Hydrogen
Intermetallics
DFT
Chemical bonding
Electronic structures
Bader
Origin
Hal imported