Transition Metal Clusters: Electronic Structure and Interaction With Hydrogen and Oxides

摘要: Publisher Summary The self-consistent local spin density theory has been used to explore several aspects of transition metal clusters. electronic structure and geometry Ni n Pt free particles calculated by (LSD) methods provides at least a reasonable starting point for more intensive specifically correlated wave function approaches. chapter emphasizes that continuum ranging from classical molecular dynamics highly accurate quantum studies interelectronic correlation need be applied these in order extract the geometries, single particle spectra many-body cohesive properties being measured currently. interaction TM with supports bonding ligands as simple hydrogen models restricted enough amenable computation methods, close reality, compared experiment. Observations about magnitude charge transfer delocalization atomic orbitals model substrate may not quantitatively accurate, but instead form an orientation dominant mechanisms how they modified.