中国物理B ›› 2009, Vol. 18 ›› Issue (8): 3414-3421.doi: 10.1088/1674-1056/18/8/048
王红艳1, 郭云东2, 李喜波3, 罗江山3, 吴卫东3, 唐永建3
Li Xi-Bo(李喜波)a), Wang Hong-Yan(王红艳)b), Luo Jiang-Shan(罗江山)a), Guo Yun-Dong(郭云东)c), Wu Wei-Dong(吴卫东)a), and Tang Yong-Jian (唐永建)a)†
摘要: The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital --- the lowest occupied molecular orbital (HOMO--LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO--LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO--LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed.
中图分类号: (Electronic and magnetic properties of clusters)