Vibrational properties of an H atom adsorbed on Pt(1 1 1)

Vibrational properties of an H atom adsorbed on Pt(1 1 1) are studied theoretically. The potential energy curves (PECs) for the H atom motion on Pt(1 1 1) are calculated within the density functional theory, and the adiabatic three-dimensional potential energy surfaces (PESs) are constructed based on the obtained PECs. The wave functions and their energies for the H atom motion on the PESs are calculated within the framework of the variation method. The results show that even in the low excited vibrational-states of the H atom adsorbed on Pt(1 1 1), the behavior of the atom does not fully correspond to the harmonic oscillator states perpendicular nor parallel to the surface, and show the complicated vibration, around the well-defined adsorption sites.