The energetic and electronic properties of atomic hydrogen on MgO(001) surface: Tight-binding and ab initio calculations

We report the computational results of hydrogen adsorption atop Mg and O at oms on the MgO(001) surface, followed by its absorption under the target at oms, using two approaches: tight-binding and ab initio methods. We present the energetic and electronic aspects of these interactions and discuss the qualities of the non-self-consistent field tight-binding results compared w ith the ab initio results. There is the qualitative reproduction of ab init io results in the hydrogen adsorption phase on both types of ions. The tigh t-binding results are found to be more accurate in the hydrogen absorption phase than in the adsorption phase. In the adsorption calculations the intr oduction of the surface dipole term in the tight-binding total energy would be required to compensate for the absence of electronic relaxation in the MgO(001) surface.