title: A density functional study of YnAl (n=1-14) clusters.
abstract: The geometries, stabilities, and electronic and magnetic properties of Y(n)Al (n=1-14) clusters have been systematically investigated by using density functional theory with generalized gradient approximation. The growth pattern for different sized Y(n)Al (n=1-14) clusters is Al-substituted Y(n+1) clusters and it keeps the similar frameworks of the most stable Y(n+1) clusters except for Y(9)Al cluster. The Al atom substituted the surface atom of the Y(n+1) clusters for n<9. Starting from n=9, the Al atom completely falls into the center of the Y-frame. The Al atom substituted the center atom of the Y(n+1) clusters to form the Al-encapsulated Y(n) geometries for n>9. 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 Y(12)Al is the strongest among all different sized Y(n)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 Y(n) clusters. Especially, the magnetic moment is completely quenched after doping Al in the Y(13), which is ascribed to the disappearance of the ininerant 4d electron spin exchange effect. Finally, the frontier orbitals properties of Y(n)Al are also discussed.
authors.affiliation: School of Physics and Electronics, Henan University, Kaifeng 475004, People's Republic of China. zgf@henu.edu.cn
authors.forename: Gao-feng
authors.initials: GF
authors.lastname: Zhao
authors.forename: Jun
authors.initials: J
authors.lastname: Zhang
authors.forename: Qun
authors.initials: Q
authors.lastname: Jing
authors.forename: You-hua
authors.initials: YH
authors.lastname: Luo
authors.forename: Yuan-xu
authors.initials: YX
authors.lastname: Wang