Local reactivity of bimetallic overlayer and cluster systems [Elektronische Ressource] / Ataollah Roudgar

Local reactivity of bimetallic overlayer andcluster systemsAtaollah RoudgarTechnische Universitat Munc henPhysik-Department T30Univ.-Prof. Dr. A. GroLocal reactivity of bimetallic overlayerand cluster systemsAtaollah RoudgarVollstandiger Abdruck der von der Fakultat fur Physik der Technischen UniversitatMunchen zur Erlangung des akademischen Grades einesDoktors der Naturwissenschaften (Dr. rer. nat.)genehmigten Dissertation.Vorsitzender: Univ.-Prof. Dr. U. StimmingPrufer der Dissertation: 1.rof. Dr. A. Gro 2. Univ.-Prof. Dr. M. KleberDie Dissertation wurde am 29. Mar z 2004 bei der Technischen Universitat Munc heneingereicht und durch die Fakultat fur Physik am 8. April 2004 angenommen. AbstractThe adsorption of atomic hydrogen and molecular CO on Pd and Cu overlayers on Auin the presence and absence of water and also Pd clusters supported on the substratesis studied using density functional theory. First it is demonstrated that both surfacestrain and substrate interaction e ects contribute to the modi cation of the reactivityof the overlayer system. We found a maximum of the binding energies of both H andCO on two Pd overlayers on Au(111) and Au(100). The second part of this thesisis concerned with the adsorption on small Pd clusters supported by Au(111).