Density functional theory simulation of the L2,3 XANES spectra

A method for the theoretical simulation of X-ray absorption near edge structure (XANES) spectra at the Ru L-2,L-3 edges has been developed using relativistic density functional theory (DFT) calculations. The effect of the parameters of DFT calculations on the shape of theoretical curves has been comparatively analyzed for XANES spectra of a water oxidation catalyst and hexaammineruthenium complexes. Recommendations for the choice of the best parameters ensuring good agreement with the experimental data, including the most correct exchange-correlation potential, have been made.