Adsorption and spin state properties of Cr, Ni, Mo, and Pt deposited on Li⁺ and Na⁺ monovalent cation impurities of MgO (001) surface: DFT calculations.

We have analyzed, by means of density functional theory calculations and the embedded cluster model, the adsorption and spin-state properties of Cr, Ni, Mo, and Pt deposited on a MgO crystal. We considered deposition at the Mg(2+) site of a defect-free surface and at Li(+) and Na(+) sites of impurity-containing surfaces. To avoid artificial polarization effects, clusters of moderate sizes with no border anions were embedded in simulated Coulomb fields that closely approximate the Madelung fields of the host surfaces.