Modelling amorphous materials <i>via</i> a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina
Angela F. Harper, Steffen Emge, Pieter C. M. M. Magusin, Clare P. Grey, Andrew J. Morris
Abstract
in the electronic structure of alumina. This work represents an important advance within the field of solid-state amorphous modelling, providing a method for developing amorphous models through the comparison of experimental and computationally derived spectra, which may then be used to determine the electronic structure of amorphous materials.
Topics & Concepts
X-ray absorption spectroscopyAmorphous solidElectronic structureXANESMaterials scienceSpectroscopyAbsorption spectroscopyChemical physicsDensity functional theoryAb initioCoordination numberNanotechnologyComputational chemistryChemistryCrystallographyIonPhysicsOpticsOrganic chemistryQuantum mechanicsAdvanced NMR Techniques and ApplicationsX-ray Diffraction in CrystallographyHigh-pressure geophysics and materials