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Transformation Between Hexagonal Prism and Anti-Prism of the Singly and Doubly Cr-Doped Ge12 Clusters.

Structural transformation is a unique characteristic of the atomic clusters but it turns out very different from cluster to cluster. This theoretical study proves that the isomeric transformation between hexagonal prism and hexagonal anti-prism is found for the doubly doped Cr2Ge12 cluster but not for singly doped CrGe12 cluster. We confirm that the ground state of CrGe12 is the distorted hexagonal prism C2h at the 3Bg triplet state instead of various shapes predicted in the previous studies. Upon comparison between the estimation at the B3P86/6-311+G(d) level of theory with the detachment energies measured by photoelectron spectroscopy, hexagonal anti-prismatic shape is identified as the most stable isomer of the Cr2Ge12 cluster and it is easy to transform to the hexagonal prism - a less stable isomer by the rotation of the hexagonal rings. That is the first evidence for the structural transformation between a hexagonal prism and anti-prism of the germanium clusters, referring the ability of Ge-based clusters in formation of tubular geometry by doping Cr atoms. All the low-energy isomers of both Cr-doped germanium clusters have high magnetic moments. Interestingly there is a tuning in magnetic properties of Cr2Ge12 from ferromagnetism of the lowest-lying hexagonal anti-prism to the ferrimagnetism of the higher-energy hexagonal prism. The stronger Cr-Cr bond and stronger interaction between the Cr2 moiety with the anti-prism cage are accounted for the higher stability of the hexagonal anti-prismatic isomer.