Effectiveness of <i>ab initio</i> molecular dynamics in simulating EXAFS spectra from layered systems
F. D’AcapitoIOM - CNR Istituto Officina dei Materiali (Laboratorio TASC Area Science Park - Basovizza Ed.MM, Strada Statale 14 Km 163,5 I-34149 Trieste - Italie)M. A. RehmanDepartment of Chemical and Materials Engineering, New Uzbekistan University, Tashkent, Uzbekistan
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The simulation of EXAFS spectra of thin films via ab initio methods is discussed. The procedure for producing the spectra is presented as well as an application to a two-dimensional material (WSe 2 ) where the effectiveness of this method in reproducing the spectrum and the linear dichroic response is shown. A series of further examples in which the method has been employed for the structural determination of materials are given.
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