Investigation of the (1 × 2)-H/Pd(1 1 0)-pr system using DFT

The pairing-row (pr) reconstructed (1 × 2)-H/Pd(1 1 0) surface has been shown to be paramagnetic with a lower magnetic susceptibility than that of clean Pd(1 1 0). The magnetic properties of the surface are shown to be dominated by the Pd rather than H electronic states and act to reduce surface magnetism; however, the Pd states are highly dependent on the H-driven reconstruction. LDA band structures show curvature similar to that obtained experimentally and dominant features in the experimentally-observed ARUPS spectra at S ¯ are explained by strong Pd-based scattering rather than magnetic mechanisms.