MO Calculation for the Dissociative Adsorption of Oxygen Molecule on Ni44(111) Model Surface

摘要

The interaction of oxygen molecule with Ni44(111) model surface to which the molecule approaches is studied by calculating the relevant DOS and COOP with the tight-binding EHT method. It is found that the dissociative adsorption of oxygen takes place as a result of electron transfer from the Ni dヰ orbital to the antibonding 1ヰg orbital of the oxygen molecule. This finding is noteworthy to contrast with the case of Ni(100) surface in which the electron transfer takes place from the Ni dヤ orbital of the nickel surface.