Core-Loch-Abschirmung in chemisorbierten Systemen

• Antragsteller: Professor Dr. Lorenz S. Cederbaum
• Fachliche Zuordnung: Theoretische Chemie: Elektronenstruktur, Dynamik, Simulation
• Förderung: Förderung von 1997 bis 2003
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 5305132

The physics of core ionization of small molecules adsorbed on d-metal solid surfaces will be studied by means of an ab-initio one-particle Green's function (GF) method beyond the single metal atom cluster approach. Several interesting properties of core ionized adsorbates have already been found and analyzed in our project based on the single metal atom approach and preliminary computations on larger clusters. ... To substantiate the results found and to further identify solid state effects in the spectra it is necessary to study clusters containing several metal atoms. ... Two different metal substrates (Ni and Pd) and two different molecules (CO and N2) will be considered. This will allow us to study the physics of the adsorbate core ionization not only for different coordinations of the molecules by the metal atoms but also for different strengths of adsorption. A comparative study of the adsorbate core ionization at different adsorption situations will allow us to get a deep insight into the problem of core-hole screening in adsorbates which has been discussed in the literature for more than 20 years. The experimentally observed dependence of the bandshape of core-ionization spectra on the adsorption site of the molecule on the metal surface will be investigated theoretically. ...

• DFG-Verfahren: Sachbeihilfen