Abstract
We investigated the structural characteristics and bonding properties of Cr2Sin- (n = 1-12) clusters by using anion photoelectron spectroscopy combined with density functional theory calculations. The experimental and theoretical results reveal that Cr atoms of the most stable structures of Cr2Sin- clusters with n < 8 are located at the surface, while the most stable structures of Cr2Sin- clusters with n ≥ 8 have one Cr encapsulated in the cage consisting of the other Cr atom and the Si atoms. The Cr-Cr interaction in the most stable structures of Cr2Sin- clusters is strong, except that the Cr-Cr interaction in the lowest lying isomer of the Cr2Si5- cluster is weak. The structure of Cr2Si6- can be viewed as the Cr2 surrounded by a chair-shaped silicon six-membered ring with the C2h symmetry. Cr2Si12- has a C6v symmetric antihexagonal prism structure with two Cr atoms located at the center and the surface of the Si12 cage, respectively. The magnetic moments of Cr2Sin- are 1 μB except that the magnetic moment of Cr2Si5- is 9 μB.
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