The oxygen adsorption on the Zr(0001) surface is studied using first-principles total-energy and force calculations. We calculated the atomic structure, heat of adsorption, work function, and electronic structure for oxygen occupying various surface and subsurface sites for both the Zr(0001)-(1×1)-O and Zr(0001)- (2×1)-O system. We found that the energetically most favorable occupation sites for oxygen are the octahedral sites between the second and the third layer. The change in the work function induced by oxygen adsorption depends strongly on the position of the adsorbed oxygen atoms and the calculated change of work function at the energetically most favorable site is consistent with previous experiments. A large difference in the electronic structure between the overlayer and subsurface adsorption is also found. © 1996 The American Physical Society.

• Received 31 May 1996

DOI:https://doi.org/10.1103/PhysRevB.54.14111