Ab initio study of CO adsorption on Ni(110): Effects on surface magnetism at low coverage - art. no. 115416

The magnetization of the Ni(110) surface is explored as a function of the C O coverage by means of periodic slab calculations within density-functional theory. The in-plane inspection of the spin density corresponding to the s urface layer exhibits a CO-induced decrease in the Ni-atom magnetic moments that is limited to the atoms directly involved in the chemisorption bond. This decrease is due to interactions between the metal states and the CO or bitals that increase the population of the spin-down metal states within th e outermost layer and decrease that of the corresponding spin-up ones.