Study Of Rh Cluster With First Principle Calculation

As aggregates of finite number of atoms at the microscopic level, clusters exhibit very interesting physical and chemical properties and widely potential applications. Recently more and more interests have been attracted in studying clusters both experimentally and theoretically. In this thesis, the discrete variational local-spin-functional method is adopted to study the properties of Rh (rhodium) clusters systems.Chapter one introduces the cluster theory and the history of studying cluster, such as Potential applications of cluster in different fields, bond-characteristic geometry electronic structures and magnetism of transitional metal cluster.In chapter two we describe in detail the method used in this thesis----density functional theory with local (spin)density approximation (L(S)DA). It consists of the origin and the history of L(S)DA, Thomas-Fermi model, Hohenberg-Kohn theorem and accurate L(S)DA.Detailed describing of the discrete variational method has been given in Chapter three, including the elementary theory of the discrete...