基于密度泛函理论的镧镍团簇结构和性质研究

　基于密度泛函理论的镧镍团簇结构和性质研究
　　Clusters, as a new form of substance, show many novel and unique properties both in physics and chemistry. The detailed knowledge of the atomic structure of clusters, and the dependence of structure on size is an intriguing issue. Due to their unique geometrical arrangements, physical, chemical, electronic and magnetic properties, the studies of clusters can greatly facilitate and promote the fundamental and applied research of many related subjects, such as physics, chemistry and materials.The electronic structure and chemical bond of cluster dominate geometric configuration, contrariwise, geometric configuration reflects the feather of chemical band and electronic structure. Segment neodymium magnets Therefore, unambiguous assignment of the ground state geometric configuration is a principal task. Because of the special construction of Lanthanum and the application of Lanthanum-Nickel materials, we employed first principles calculation-- DMol method that based on the density-functional theory, and we used the BLYP exchange-correlation functional and a double-numerical basis with polarized functions (DNP). Structural and electronic properties of Lanthanum-Nickel mixed clusters (total atom number is less than seven) have been systematically studied. We choose transition mental— http://www.999magnet.com  Nickel as theimpurity, we got various stable structures in all conditions, meanwhile we found that Lanthanum-Nickel mixed clusters usually have certain magnetism. Besides the magnitude of magnetism was determinated by symmetrical characteristic, and usually some electron charges moved from Lanthanum to Nickel. It established the foundation for the calculation of the structural and electronic properties of the middle scale clusters, even those of the large-scale clusters.