| Popis: |
First principles methods are used to gain insight into the interactions of transition metal clusters with atoms, molecules, and surfaces. Local density theory can be used to study complex systems with modest computational effort, and with an embedded cluster approach, allows the treatment of extended and crystalline environments. Comparison with Hartree-Fock and explicitly correlated Generalized Valence Bond results for simple systems provides additional valuable information. Several examples are used to illustrate transition metal interactions; the response of a free cluster to a single atom is modelled with H-Ni4 and H-Pt4 complexes. The response to a single adatom of a cluster embedded at a solid surface is represented through calculations on H:Ni(111) and P:Fe(111). The response of a free cluster to molecules, and the phenomena of saturation of bonding are explored with H2Ni4 and HnPt4 l≤ n ≤ 10, and the embedded cluster-molecule interaction is exemplified by acetylene:Ni(111). Finally, we discuss cluster-support interactions using Nin:CeO2 as a model, and consider the modification of atom-cluster interactions by the support. |
