Magnetic and binding properties of metal-divacancy complexes at MgO (0Â 0Â 1) surface: DFT calculations

►Magnetic and binding properties of metal-divacancy complexes at MgO surface. ►Spin quenching occurs for some metals. ►Cation vacancy end enhances the adsorption. ►The metal-support interactions stabilize the low spin states. ►Variations in properties are correlated with frontier orbitals, spin contamination, and electrostatic potentials.