title: Structural and magnetic properties of CoGe(n)- (n=2-11) clusters: photoelectron spectroscopy and density functional calculations.
abstract: A series of cobalt-doped germanium clusters, CoGe(n)(-/0) (n=2-11), are investigated by using anion photoelectron spectroscopy combined with density functional theory calculations. For both anionic and neutral CoGe(n) (n=2-11) clusters, the critical size of the transition from exo- to endohedral structures is n=9. Natural population analysis shows that there is electron transfer from the Ge(n) framework to the Co atom at n=7-11 for both anionic and neutral CoGe(n) clusters. The magnetic moments of the anionic and neutral CoGe(n) clusters decrease to the lowest values at n=10 and 11. The transfer of electrons from the Gen framework to the Co atom and the minimization of the magnetic moments are related to the evolution of CoGe(n) structures from exo- to endohedral.
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (P.R. China).
authors.forename: Xiao-Jiao
authors.initials: XJ
authors.lastname: Deng
authors.forename: Xiang-Yu
authors.initials: XY
authors.lastname: Kong
authors.forename: Xi-Ling
authors.initials: XL
authors.lastname: Xu
authors.forename: Hong-Guang
authors.initials: HG
authors.lastname: Xu
authors.forename: Wei-Jun
authors.initials: WJ
authors.lastname: Zheng
keywords: cluster compounds; density functional calculations; magnetic properties; photoelectron spectroscopy; semiconductors