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Structure and Dynamics of Applied Nanomaterials
Solving local structure around dopants in metal nanoparticles with ab initio modeling of XANES
We adopted ab initio X-ray absorption near edge structure (XANES) modeling for structural refinement of local environments around metal
impurities in a large variety of materials. Our method enables both direct modeling, where the candidate structures are known, and the inverse
modeling, where the unknown structural motifs are deciphered from the experimental spectra.
We present also estimates of systematic errors, and their influence on the stability and accuracy of the obtained results. We illustrate our approach by revealing the evolution of local environment of palladium atoms in palladium-doped gold thiolate clusters upon chemical and thermal treatments.
J. Timoshenko, A. Shivhare, R. W. J. Scott, D. Luc and A. I. Frenkel "Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure", Phys. Chem. Chem. Phys. 18, 19621 – 19630 (2016)
