Instability of diatomic deuterium in fcc palladium

To clarify some of the solid-state aspects of cold fusion in deuterated transition metal electrodes, we have carried out first-principles self-consistent total energy calculations for various configurations of atomic and diatomic deuterium inside fcc palladium. We find that the stability of the Pd+D system is controlled by the relative position of the deuterium-inducedantibonding level with respect to the Fermi energy. The equilibrium D-D distance in dense PdD up to =3 is found to be much larger than the free space value. The calculated Born-Oppenheimer energy surface of diatomic D₂ in crystalline palladiuim is shown to have but metastable local minima whose internuclear separation is at least 0.2 Ålarger than that of the isolated D₂ molecule. We conclude that D₂ incrystalline Pd will have a substantially lower tunneling probability than hitherto thought and that explanation for fusion mechanisms should be sought elsewhere.