First principles investigation of the stability and the chemical behavior of hydrogen in ThCoH₄

Samir F. Matar (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

We address the changes in the electronic structure brought by the insertion of hydrogen into ThCo leading to the experimentally observed ThCoH₄. Full geometry optimization positions the hydrogen in three sites stabilized in the expanded intermetallic matrix...

Domaines: Matériaux

Samir F. Matar. First principles investigation of the stability and the chemical behavior of hydrogen in ThCoH₄. Zeitschrift fur Naturforschung B, 2011, 66 (3), pp.269-274. ⟨10.5560/ZNB.2011.66b0269⟩. ⟨hal-00580424⟩