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The nitrogen interaction with Rh(100) was studied by combining high-energy resolution core level photoelectron spectroscopy and density functional calculations. Nitrogen-induced Rh3d(5/2) surface core level shifts depend on the N-Rh local geometrical configuration. The core level shifts are dominated by initial state effects and correlate strongly with the variation of the energy position of the surface atom-projected d-band center.

We report calculations indicating the presence of a surface magnetic moment for Rh(001), motivated by the detection of a finite moment by magnetic linear dichroism experiments. We show that, while the density functional with the local density or generalized gradient approximations (LDA and GGA) for exchange and correlation yields a non-magnetic ground state, the application of the GGA plus on-site Coulomb interaction U method predicts surface magnetism, thus offering a solution to the long-standing discrepancy between experiment and theory. The calculated moment on the outermost Rh atom increases with the strength of the effective on-site parameter Ueff=U-J, for Ueff>=1.2 eV, and is as large as 1.24 mu_B for Ueff=2.5 eV., 4 pages, 2 figures Accepted as Rap. Comm. Phys. Rev. B