Author/Authors :
Ishimoto، نويسنده , , T and Tachikawa، نويسنده , , M and Yamauchi، نويسنده , , M and Kitagawa، نويسنده , , H and Tokiwa، نويسنده , , H and Nagashima، نويسنده , , U، نويسنده ,
Abstract :
The isotope effect for the geometrical and electronical relaxations of the hydrogen/deuterium-absorbing ultra-fine particles of Pd has been investigated using an X-ray powder diffraction, which shows that the bond distances of PdnH are longer about 0.005 Å than those of PdnD. Also, the first principle multi-component molecular orbital (MC_MO) calculation, which takes account of the quantum effect of proton/deuteron, has been employed for the optimization of PdnH− and PdnD− (n=4,6). The H/D isotope effect of MC_MO calculation is good agreement with those of the X-ray powder diffraction and shows a little relaxation of the electronic charge densities.
