6533b853fe1ef96bd12abf59

RESEARCH PRODUCT

Oxygen K-edge x-ray absorption near-edge structure in crystalline and amorphous molybdenum trioxides

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X-ray absorption near-edge structure (XANES) signals at the oxygen K edge in polycrystalline α-MoO3 and amorphous a-MoO3 thin film were analysed within the full-multiple-scattering (FMS) formalism. Significantly different XANES signals were found for non-equivalent oxygen atoms in low-symmetry layered-type α-MoO3 structure. The obtained results are in agreement with the experimental data and allow us to interpret all XANES peaks for α-MoO3. Besides, the FMS XANES simulations, performed for several fragments of α-MoO3 structure, allowed us to explain the O K-edge XANES in amorphous a-MoO3 thin film. We found that although the crystallographic structures of α-MoO3 and a-MoO3 are strongly different, a cluster consisting of six MoO6 octahedra joined by vertices produces the main contribution to both XANES signals.