Palladium is known as a material having a high solubility and permeability for hydrogen. We have previously investigated the behavior of the hydrogen on the Pd surfaces using the first principles calculations[1-6].
In this study, we investigate the quantum states of the hydrogen atom on the Pd(111) surface and in its subsurface by calculating the wave functions and the eigen energies for the hydrogen atom motion within the framework of the variation method[6-8] on an adiabatic potential energy surface (PES) for the hydrogen atom motion, obtained through the first principles calculations[5]. From the calculated wave functions and the eigen energies, we have shown the typical characters of the behaviors of the hydrogen on the Pd(111) surface and its subsurface.
In this conference, we will present the results obtained using the above methods and, in addition, the diffusion process by tunnel effects with the corresponding transition probability calculated from the wave functions and eigen energies for the hydrogen atom motion.
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8. N. Ozawa, T. A. Roman, N. Nakanishi and H. Kasai, Phys. Rev. B in press.
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