Abstract
Auger parameter (\ensuremath{\Delta}\ensuremath{\alpha}) measurements have been employed to determine the extent to which initial- and final-state effects govern surface core-level shifts in x-ray photoelectron spectroscopy (XPS) measurements of Pd atoms confined between a bilayer SiO${}_{2}$ film and its Ru(0001) support. For atoms bound in this manner, we note negative binding energy shifts (\ensuremath{\Delta}BEs) of \ensuremath{\sim}0.3 eV, relative to the Pd 3$d$ peak position in the bulk, and attribute these shifts to large variations in the initial-state orbital energies of the supported atoms (\ensuremath{\sim}1.1 eV towards ${E}_{F}$), coupled with decreased final-state relaxation contributions (\ensuremath{\sim}0.8 eV). Theoretical calculations reveal that, despite small partial positive charges and decreased final-state screening, the decreased 4$d$-5sp hybridization of the undercoordinated Pd atoms results in large enough upward 3$d$ orbital-energy shifts to yield the net-negative \ensuremath{\Delta}BE noted by XPS.
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