The Geometries,Electronic Of Nickel Clusters And Influence Of Its Complexes At Nickel Clusters

As aggregates of finite number of atoms at the microscopic level, clusters exhibit novel geometries, electronic and magnetic properties as well as widely potential applications. The study of atomic clusters can not only help to making more understanding of native properties of atomic clusters, but also speed learning of properties of solid body. More and more interests have been attracted for studying clusters both experimentally and theoretically. First of all in theoretical study of atomic clusters, one must make the geometries of atomic clusters certain. Atomic clusters have a lot of geometries, which number increasing fast with the clusters size increasing. This due to the local minimum of atomic clusters and varies of geometries increasing fast with size increasing of atomic clusters. The study of transition clusters is more difficult because of its d-states which complicated the problem of calculation.The study of transition clusters is one of the most important and active research fields of the study of atomic clusters. Transition clusters play an significant role in surface-absorption, chemistry catalyze, magnetism and lots of other fields. Yet due to the complicated electron (The d-states is the root of this problem), transition metal clusters can not be described through simple models (for example: gelatin model).Based on the work of the former people, in this paper we mainly studied the geometries and physical properties of nickel clusters. We also discussed the binding manner of atomic Hydrogen and small nickel clusters, as well as the influence of bond hydrogen on physical properties of nickel clusters. This paper consists of five chapters.In chapter 1, we presented the definition of atomic clusters, explained their properties, classified them and mentioned some difficult problems in study nowadays, as well as saw a good future.In chapter 2, we introduced some theory methods of clusters studies: the Hartree-Fock self-consistent local molecule orbital theory and the density functions theory.In chapter 3, we presented the basis functions used in Hatree-Fock method and the Density function theory. There are sorts of functions such as Slater functions, Gauss functions and mixed Slater and Gauss functions.In chapter 4, first of all, we calculated the geometric of nickel clusters using Morsepotential, which have been used in the study of atomic clusters. Secondly, we gave the binding energies of nickel clusters, analyzed stability of geometries > electron and magnetism. Finally we discussed the magnetic properties of small nickel clusters related to the Sx d> p electron.In chapter 5, we discussed the binding manner of atomic hydrogen and nickel clusters and the influence of bond hydrogen on small nickel clusters. The binding manners often evolve with size. The magnetic moments of nickel clusters (n=l,2,5,6) are decreased by bond atomic hydrogen.