An ab initio Green’s function comparative study of the C1s ionization of PdCO and Pd3CO clusters has revealed distinct nonlocal effects in the spectrum of Pd3CO. A good agreement with the experimental C1s spectrum of CO adsorbed on small Pd particles is achieved. A breakdown of individual charge transfer ~CT! satellites associated with the basic PdCO unit of Pd3CO has been discovered. This breakdown is due to the coupling of the individual local CT states to a manifold of nonlocal double metal-adsorbate excitations and leads to a broadening of the giant satellites in adsorbate core-hole spectra.
Local and nonlocal effects in the core ionization of metal-molecule adsorbates and cluster systems
TARANTELLI, Francesco
2000
Abstract
An ab initio Green’s function comparative study of the C1s ionization of PdCO and Pd3CO clusters has revealed distinct nonlocal effects in the spectrum of Pd3CO. A good agreement with the experimental C1s spectrum of CO adsorbed on small Pd particles is achieved. A breakdown of individual charge transfer ~CT! satellites associated with the basic PdCO unit of Pd3CO has been discovered. This breakdown is due to the coupling of the individual local CT states to a manifold of nonlocal double metal-adsorbate excitations and leads to a broadening of the giant satellites in adsorbate core-hole spectra.File in questo prodotto:
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