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  • Title: Geometries, stabilities, and vibrational properties of bimetallic Mo2-doped Gen (n = 9-15) clusters: a density functional investigation.
    Author: Wang J, Han JG.
    Journal: J Phys Chem A; 2008 Apr 10; 112(14):3224-30. PubMed ID: 18318516.
    Abstract:
    Geometries of the bimetallic Mo2Gen (n = 9-15) clusters have been investigated systematically with the density functional approach. The relative stabilities and charge-transfer and vibrational properties of these clusters are presented and discussed. The dominant geometries of Mo2Gen (n = 9-12) clusters can be described as one Mo atom inside a Ge cage and another Mo atom on the surface at smaller sizes with n = 9-12. Interestingly, the stable geometry of Mo2Ge9 cluster has the framework which is analogous to a recent experimental observation (Goicoechea, J. M.; Sevov, S. C. J. Am Chem. Soc. 2006, 128, 4155). The calculated fragmentation energies and the obtained relative stabilities demonstrate that the remarkable Mo2-doped Ge12 is the most stable species of all different sized clusters. The critical size of Mo2-encapsulated cagelike germanium clusters appears at n = 15. The largest energy gap and strongest stability of Mo2Ge12 enable this species to be a unit of multiple metal Mo-doped germanium nanotubes. Vibrational mode analyses of Mo2Gen clusters demonstrate that the Mo-Mo stretching vibrations are sensitive to the geometries of the germanium frame, and that the point-group symmetry of germanium clusters can vary the Mo-Mo stretching vibration relative to the IR inactive vibration.
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