First principles investigation of the stability and the chemical behavior of hydrogen in ThCoH<sub>4</sub>
Langue
en
Article de revue
Ce document a été publié dans
Zeitschrift fur Naturforschung B. 2011, vol. 66, n° 3, p. 269-274
Verlag der Zeitschrift Fuer Naturforschung
Résumé en anglais
We address the changes in the electronic structure brought by the insertion of hydrogen into ThCo leading to the experimentally observed ThCoH<sub>4</sub>. Full geometry optimization positions the hydrogen in three sites ...Lire la suite >
We address the changes in the electronic structure brought by the insertion of hydrogen into ThCo leading to the experimentally observed ThCoH<sub>4</sub>. Full geometry optimization positions the hydrogen in three sites stabilized in the expanded intermetallic matrix...< Réduire
Origine
Importé de halUnités de recherche