Electronic structure and stability of palladiumhydrogen (deuterium) systems, PdH(D)n, 1≤n≤3

Abstract Total energy calculations as a function of lattice constant were performed for PdH, PdH 2 and PdH 3 . Earlier calculations (A. C. Switendick, J. Less-Common Met., 130 (1987) 249) for PdH 2 are corrected. The addition of hydrogen expands and hardens the lattice. Only PdH forms a stable hydride. Hydrogen-hydrogen separations greatly exceed those of the hydrogen molecule.