Combined Bloch-wave and density functional theory simulations are performed to investigate the effects of different channelling conditions on the fine-structure of electron energy-loss spectra. The simulated spectra compare well with experiments. Furthermore, we demonstrate that using this technique, the site-specific investigation of atomic orbitals is possible. This opens new possibilities for chemical analyses.We used 2 simulation programs to calculate the site-specific fine-structure of Rutile.Comparing simulations and experiments the very good agreement is evident.We are able to study the influence of atomic orbitals using channelling effects.
Highlights (for review)Site-specific ionisation edge fine-structure of Rutile in the electron microscope
AbstractCombined Bloch-wave and density functional theory simulations are performed to investigate the effects of different channelling conditions on the fine-structure of electron energy-loss spectra. The simulated spectra compare well with experiments. Furthermore, we demonstrate that using this technique, the site-specific investigation of atomic orbitals is possible. This opens new possibilities for chemical analyses.