原子与分子物理学报2012，Vol.29Issue(1)：67-75,9.DOI:10.3969/j.issn.1000-0364.2012.01.012
MSin(M＝Y、Pd、La、Yb、Lu)团簇的几何结构及电子性质
Geometries and electronic properties of the MSin (M=Y、Pd、La、Yb、Lu) clusters
摘要
Abstract
The geometries, stability, electronic and magnetic properties of Msi.(M = Y,Pd,La,Yb-,Lu) clusters are systematically investigated by using the relativistic density functional theory (DFT) within the generalized gradient approximation. The calculated results show that the TM atoms usually capped on the different surface sides of Sin clusters at the size n<10. From n-11, the TM atoms gradually trapped into the Si, clusters, especially for the Pd atom, trapped into the center earlier that at the size n = 11. All the TM atom-, form the cage structures at the size n=16. According to the calculated results about the magnetic properties, we find that the magnetic moments quench completely at the size n = 6. From the Mulliken populations, we find that the charge transfer direction always reverses as the clusters size increasing except the PdSi, cluster. Besides, the hybridization mainly happens between s-p-d orbits.关键词
密度泛函理论/团簇/稳定性/磁矩Key words
density functional theory/ clusters/ stability/ magnetic moment分类
数理科学引用本文复制引用
孙建敏,赵高峰,白燕枝,王渊旭..MSin(M＝Y、Pd、La、Yb、Lu)团簇的几何结构及电子性质[J].原子与分子物理学报,2012,29(1):67-75,9.基金项目
国家自然科学基金(10804027,11011140321) （10804027,11011140321）
