Structures and magnetic properties of CrSi(n) (-) (n = 3-12) clusters: Photoelectron spectroscopy and density functional calculations

Chromium-doped silicon clusters, CrSi(n) (-)(n = 3-12), were investigated with anion photoelectron spectroscopy and density functional theory calculations. The combination of experimental measurement and theoretical calculations reveals that the onset of endohedral structure in CrSi(n) (-) clusters occurs at n = 10 and the magnetic properties of the CrSi(n) (-) clusters are correlated to their geometric structures. The most stable isomers of CrSi(n) (-) from n = 3 to 9 have exohedral structures with magnetic moments of 3-5μ(B) while those of CrSi(10) (-), CrSi(11) (-), and CrSi(12) (-) have endohedral structures and magnetic moments of 1μ(B.).