Electronic Structure of the Face-Centred Cubic MoO1.9 Phase Obtained Due to Reduction of Hydrogen Bronze H1.63MoO3
The electronic structure of face-centred cubic (fcc) MoO x (x = 1.9) oxide derived due to reduction of hydrogen bronze H1.63MoO3 has been studied using the X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy (XPS) methods. For comparison, the electronic structure of molybdenum trioxide, MoO3, and the H1.63MoO3 bronze was studied as well. The XES O Kα and Mo Lβ2,15 bands of fcc-MoO1.9 and XPS valence-band spectra of the MoO1.9, MoO3 and H1.63MoO3 compounds were derived. Band structure calculations of fcc-MoO2 have been fulfilled using the full-potential linearized augmented plane wave (FP-LAPW) method. The theoretical XES O Kα and Mo Lβ2,15 bands were calculated for fcc-MoO2 employing the above method. A rather good agreement of shapes of experimental and theoretical XES O Kα and Mo Lβ2,15 bands for fcc molybdenum dioxide has been obtained.
KeywordsX-ray emission spectroscopy (XES) X-ray photoelectron spectroscopy (XPS) electronic structure band-structure calculations molybdenum oxide
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