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Therefore, accurate calculations of XANES must explicitly include an ensemble average over a number of sites in the CRN in order to yield meaningful results.
As a starting point for the XANES calculation of aGe, we first modeled the XANES of crystalline germanium to determine the cluster size needed to accurately reproduce the XANES.
The aGe XANES calculations were then carried Out using similar clusters of 87 atoms that had nearly the same size as the crystalline cluster, because the CRN yields a structure that has the same density as crystalline Ge, to within a few percent.
12(a) we show the 87 atom cluster used to calculate the XANES of crystalline Ge.
The five single sites that are shown from the aGe calculations illustrate that there is considerable variance in the structure at any given site of the CRN, but that the ensemble-averaged XANES removes much of the structure from the spectrum, in agreement with what is observed experimentally (55).
The XANES spectra of the randomly chosen hotspots were averaged, the edge energy was calibrated, and the spectrum normalised.
due to interaction with resin), or due to the fact that larger soil volume was exposed in the intact sample XANES data collection.
The XANES spectra suggested that Fe was mostly present in oxidised form (Table 2).
Linear combination fitting of the XANES and XAFS region of the absorption spectra showed that the speciation of Zn for the hotspot at the edge of the pore and further into the soil matrix chosen in the intact samples was very similar and in forms resembling hydrozincite, Zn-sulfate, and willemite (Table 3, Fig.
11 we show a series of XANES measurements of several BST films.
The calculations suggest that the observed change in the XANES implies a change from a non-inversion symmetric Ti-O structure with tetrahedral oxygen coordination to one that is a nearly inversion symmetric octahedral Ti-O arrangement.
Stern, Theory of EXAFS, in X -Ray Absorption: Principles, Applications, Techniques of EXAFS, SEXAFS, and XANES, D.