Chemical Physics Letters, Vol.568, 117-120, 2013
Investigation of the (1 x 2)-H/Pd(110)-pr system using DFT
The pairing-row (pr) reconstructed (1 x 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. (C) 2013 Elsevier B.V. All rights reserved.