The application of molecular dynamics to fitting EXAFS data
نویسندگان
چکیده
منابع مشابه
The application of molecular dynamics to fitting EXAFS data
In recent work, a new method for using the outputs of molecular dynamics simulations to generate enhanced inputs for EXAFS analysis of nanoparticles was reported. Although currently limited to the first coordination shell, the method was demonstrated to improve both the quality of the fit, and the cross-correlation of the EXAFS data with that from TEM and XRD. Here we discuss further the justif...
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15 صفحه اولOverview of the standard EXAFS data analysis procedure Introduction Interpretation of EXAFS data is normally based on the EXAFS equation
with appropriate accomodation for forward scattering (\focussing e ect") for higher shells, and inclusion of higher cumulants as necessary. The aim of data analysis is to determine the distances, coordination numbers, disorder parameters and types of atoms in the various coordination shells for the \unknown" sample. The extent to which this is possible depends on the nature of the system, the q...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2013
ISSN: 1742-6588,1742-6596
DOI: 10.1088/1742-6596/430/1/012009