The relaxation of a reconstructed metallic surface and its influence on the EFG acting on a substitutional PAC probe

The structure of the 1×2 reconstructed Au(110) surface, calculated using equivalent crystal theory, is studied. We perform point-charge calculations to estimate the electric field gradient (EFG) acting on a substitutional¹¹¹In probe deposited in that surface. The relaxation breaks the local symmetry producing an asymmetric EFG but the calculated asymmetry is lower than the experimental one. Comparing the computed orientations of the principal axes of the EFG to the experimental values we conclude that In probes prefer to substitute gold into the high coordinated sites at the bottom of the channels.