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EXAFS MODELING

For the purpose of determining a function that fits the transmission data well, we used a very simplistic EXAFS model that incorporates features from the independent particle model developed by Stern 1978, Lee and Pendry 1975, and Stern et al. 1975. Our model considers only interference effects from the nearest atomic shell.

The EXAFS component is defined as the oscillating part of the mass absorption coefficient and is given by

where is the smoothly varying part of the mass absorption coefficient corresponding to an isolated atom, is the change in the mass absorption coefficient over the absorption edge, and k is the wavenumber of the scattered photoelectron, given by

The model used to fit the oscillatory component of the transmission has the form

 

The term represents the phase shift of a photoelectron as it traverses the distance 2R, where R is the interatomic separation, and and account for phase shifts in the presence of potentials, disorders, and thermal vibrations of atoms about their average distance R from the central atom. Near-edge structure in our transmission data is modeled with the term . Equation 5 does not take into account the nonlinear dependence of the phase shift and the dependence of the backscattering amplitude on k.

For our modeling purposes j takes the values j=0 for the Al-K edge and j=1 for the C-K edge. We define the function , as follows,

In the plots above we show fits of our simple EXAFS model to the regions above the Al-K and C-K edges. Because of the limitations of the multilayer monochromator the EXAFS above the N-K and O-K edge were not resolved. In the left panel we also show the relevant energy boundaries used in our model. defines the energy of the absorption K edge, , , ,, ,, define the boundaries of the first, second and third term of equation (5) respectively.

 
Figure 1: Top Panel: Al-K EXAFS with model fit.
Lower Panel: Difference between data and model  .

 
Figure 2: Top Panel: C-K EXAFS with model fit.
Lower Panel: Difference between data and model  .



next up previous
Next: THE TOTAL TRANSMISSION Up: SPECTRAL CALIBRATION Previous: SIMPLE MODELING OF



Scott Koch
Mon Nov 3 12:35:18 EST 1997