Destabilization of adsorbed CO on the Pd(1Â 1Â 1) surface by subsurface carbon: Density functional studies

Calculated destabilization of CO adsorption complexes at three-fold hollow sites 0-6 of a Pd(1 1 1) surface due to subsurface atomic species Cint located below site 0, as a function of the radial distance r(Cint-CO) between the C atoms of the impurity and the adsorbate.