The structure of an ultrathin VOx (x≈1) film grown epitaxially on TiO2 (110)

The analysis by means of multiple scattering cluster (MSC) calculations of full 2π V 2p, Ti 2p and O 1s X-ray photoelectron diffraction (XPD) patterns from an ultrathin film (∼4 ML) of VOx (x≈1) deposited on the (1×1)-TiO2 (110) (rutile) surface leads to a detailed determination of the structure and orientation of the overlayer and of its epitaxial relationship with the substrate. The comparison of XPD experimental data to theoretical simulations confirms the NaCl-like stacking of the overlayer which is suggested by the direct observation of the experimental 2π plots and reveals its (100) orientation. The [001] azimuth of the overlayer is aligned with the [1̄12] direction on the substrate surface and the overlayer experiences an orthorhombic tensile strain (+7%) in order to match the substrate epitaxially, with a consequent 12–16% vertical interlayer spacing contraction. The atomic scale morphology of the (1×1)-TiO2 (110) surface induces a strong buckling in the overlayer along the [1̄10] substrate direction [0.5±0.1 Å].