posted on 2015-04-17, 05:03authored byNing Zhang, Joël Brugger, Barbara Etschmann, Yung Ngothai, Dewen Zeng
Baseline-removed pre-edges are shown as a function of concentration in inset for clarity. Thick lines are the calculated (convoluted) XANES spectra for Ni aqueous species using fully hydrated regular (re.) and distorted (dis., DFT optimized), as well as [NiCl(H2O)5]2+ (ADF., DFT optimized) octahedral configuration models from literature [5].