[21a-S223-1~13] 13.2 Exploratory Materials, Physical Properties, Devices

△ [21a-S223-7] Structural Relationship with Electronic Properties of Octahedral Mo₆-Cluster Complex

〇(D)Norio Saito^1,2,3, Stephane Cordier^4,5, Wada Yoshiki^2,3, Ohsawa Takeo^2,3, Pierric Lemoine^4,5, Fabien Grasset^2,6, Jeffrey Cross S.¹, Naoki Ohashi^2,3,7 (1.Tokyo-Tech., 2.NIMS, 3.NIMS-SG-COE, 4.UMR6226, 5.UR1, 6.UMI3629, 7.MCES-Tokyo-Tech.)

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.