Valence Electron Density, Deformation Potential and Reactivity of α-Al2O3 Studied By X-Ray Diffraction

The structure of α-Al2o3 was investigated using X-ray single crystal data. The model of the structure is shown to be stable in θ-biased refinements. Corrections on the observed intensities adjusting negative function values for Iobs and removing the impact of thermal diffuse scattering have no effect on positional parameters and only a minor effect on thermal parameters. Transfer of electrons between valence shells proved an important characteristic of the structure, but the coupling of thermal parameter values to the choice of scattering functions prevented the determination of net atomic charges. The electronic potential due to outer-shell electrons (dynamic deformation potential) indicates the preferred sites for attack by positive and negative ions.