Electronic Structure of the Face-Centred Cubic MoO_(1.9) Phase Obtained Due to Reduction of Hydrogen Bronze H_(1.63)MoO_3

摘要

The electronic structure of face-centred cubic (fcc) MoO_x (x = 1.9) oxide derived due to reduction of hydrogen bronze H_(1.63)MoO_3 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, MoO_3, and the H_(1.63)MoO_3 bronze was studied as well. The XES O Kα and Mo Lβ_(2,15) bands of fcc-MoO_(1.9) and XPS valence-band spectra of the MoO_(1.9), MoO_3 and H_(1.63)MoO_3 compounds were derived. Band structure calculations of fcc-MoO_2 have been fulfilled using the full-potential linearized augmented plane wave (FP-LAPW) method. The theoretical XES O Kα and Mo Lβ_(2,15) bands were calculated for fcc-MoO_2 employing the above method. A rather good agreement of shapes of experimental and theoretical XES O Kα and Mo Lβ_(2,15) bands for fcc molybdenum dioxide has been obtained.