First Principles Investigation of the Stability and the Chemical Behavior of Hydrogen in ThCoH<sub>4</sub>
Journal: Zeitschrift für Naturforschung B
Year: 2011

We address the changes in the electronic structure brought by the insertion of hydrogen into ThCo leading to the experimentally observed ThCoH 4 . Full geometry optimization positions the hydrogen in three sites stabilized in the expanded intermetallic matrix. From a Bader charge analysis, hydrogen is found to be in a narrow iono-covalent (~−0.6) to covalent (~−0.3) bonding which should enable site-selective desorption. The overall chemical picture shows a positively charged Th δ+ with the negat