钴原子团簇电子结构的理论研究

THEORETICAL STUDY ON ELECTRONIC STRUCTURE OF COBALT CLUSTERS

应用多重散射自治场理论对钴原子团簇(N=3—13)的电子结构进行了理论研究.通过电离阈值在不同构型、不同组态的理论值与实验值的对比,初步探讨了合适的电子组态及团簇构型.根据电子组态的局域3d价电子布局,发现钴团簇的平均原子磁矩,总体来说随原子数增加而下降.根据团簇构型,推测了钴原子团簇的稳定性及多种生长方式.

Based on multiple-scattering self-consistent-field method, we have investigated the electron structrue of Co. cluster (n= 3-13). Comparing the calculated ioniza-tion potentials for different geometries and electron configurations with the experimental values, we can study the appropriate electron configuration and geometric structure of Co.. From the occupation of local 3d valence electron in configuration, we found, generally speaking, that the average atomic magnetic moment of Co clusters decreases as the number of atoms increases. From the geometry of cobalt clusters, we also surmise the various formation of Co. cluster.