文献类型：期刊文献

英文题名：A density functional study of Yn Al (n=1-14) clusters

作者：Zhao, Gao-Feng[1]; Zhang, Jun[1]; Jing, Qun[1]; Luo, You-Hua[1,2]; Wang, Yuan-Xu[1]

机构：[1] School of Physics and Electronics, Henan University, Kaifeng 475004, China; [2] School of Science, East China University of Science and Technology, Shanghai 200237, China

年份：2007

卷号：127

期号：23

外文期刊名：Journal of Chemical Physics

收录：EI(收录号：20080111006765)

语种：英文

外文关键词：Density functional theory - Electronic properties - Electrons - Magnetic moments - Magnetic properties - Molecular orbitals

摘要：The geometries, stabilities, and electronic and magnetic properties of Yn Al (n=1-14) clusters have been systematically investigated by using density functional theory with generalized gradient approximation. The growth pattern for different sized Yn Al (n=1-14) clusters is Al-substituted Yn+1 clusters and it keeps the similar frameworks of the most stable Yn+1 clusters except for Y9 Al cluster. The Al atom substituted the surface atom of the Yn+1 clusters for n9. The calculated results manifest that doping of the Al atom contributes to strengthen the stabilities of the yttrium framework. In addition, the relative stability of Y12 Al is the strongest among all different sized Yn Al clusters, which might stem from its highly symmetric geometry. Mulliken population analysis shows that the charges always transfer from Y atoms to Al atom in all different sized clusters. Doping of the Al atom decreases the average magnetic moments of most Yn clusters. Especially, the magnetic moment is completely quenched after doping Al in the Y13, which is ascribed to the disappearance of the ininerant 4d electron spin exchange effect. Finally, the frontier orbitals properties of Yn Al are also discussed. ? 2007 American Institute of Physics.