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△ [21a-S223-7] Structural Relationship with Electronic Properties of Octahedral Mo6-Cluster Complex
Keywords:metal cluster,electronic structure,DFT calculation
Octahedral Mo6-cluster complexes, Cs2[Mo6X14] (X = Cl, Br, and I), were studied by XRD, UV-Vis, and XPS, which were compared to results of DFT calculations. With electronic structures of the complexes, experimental XPS spectra were compared to PDOS weighted with cross-sections for AlKα. Then, peak intensity and spectrum shape well accorded to those of the observation, while band width of VBM was 0.7–1.0 eV narrower for PDOS than that of XPS. Thus, the DFT calculations can precisely predict electronic structures of the Cs2[Mo6X14] complexes, which will be useful for material design of this kind of complexes to tune their optical properties.