Three-dimensional electron diffraction meets quantum crystallography (3DED-QCr)

The aim o the project is the improvement of crystal structure determination from nanocrystals. This will be achieved by introducing the techniques of quantum crystallography in the structure refinement from 3D electron diffraction data. The techniques of quantum crystallography allow the determination of electron density distribution beyond the standard model of superposed independent neutral atoms. Including these effects in the refinement allows a better determination of structure models, but also obtaining information on interatomic and intermolecular interactions in the crystal. We will use two models. TAAM (transferable aspherical atom model), which determined the electron density by combining data analysis with quantum-mechanical calculations, and multipole refinement, which determines the electron density distribution directly from experimental diffraction data.