Abstract
The geometric, electronic and magnetic properties of NO molecules adsorbed on the Ni(100) surface are investigated by the first-principles calculation on the basis of the density functional theory (DFT). The NO molecules are predicted to be chemisorbed at hollow site with an upright configuration at 0.125 ML and 0.5 ML coverages. After adsorption, the magnetic moment is significantly suppressed for surface Ni atom and almost quenched for NO molecule. This behavior can be reasonably explained by the difference of the backdonation process between the spin-up and spin-down electronic states, which is demonstrated by the spin-resolved differential charge density map.
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