title: Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure.
abstract: 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.
authors.affiliation: Physics Department, Yeshiva University, New York, NY 10016, USA. janis.timoshenko@gmail.com anatoly.frenkel@yu.edu.
authors.forename: Janis
authors.initials: J
authors.lastname: Timoshenko
authors.affiliation: Department of Chemistry, University of Saskatchewan, 110 Science Place, Saskatoon, SK S7N 5C9, Canada.
authors.forename: Atal
authors.initials: A
authors.lastname: Shivhare
authors.affiliation: Department of Chemistry, University of Saskatchewan, 110 Science Place, Saskatoon, SK S7N 5C9, Canada.
authors.forename: Robert W J
authors.initials: RW
authors.lastname: Scott
authors.affiliation: Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, NY 11973, USA.
authors.forename: Deyu
authors.initials: D
authors.lastname: Lu
authors.affiliation: Physics Department, Yeshiva University, New York, NY 10016, USA. janis.timoshenko@gmail.com anatoly.frenkel@yu.edu.
authors.forename: Anatoly I
authors.initials: AI
authors.lastname: Frenkel