[Ifeffit] XANES calculation at Al-L23 edge for gamma alumina by FEFF8

Daesung Park park at gfe.rwth-aachen.de
Sun Nov 2 08:43:27 CST 2008


hi everyone,

I want to calculate XANES at Al-L23 edge for gamma alumina.

It was knon that gamma alumina has a defected spinel structure. There 
are 4- and 6-coordinated aluminium atoms by oxygen in the structure. And 
16.77% vacancies exist at 6-coordinated aluminium stie.

For calculating XANES, I produced randomly vacancies in the input file. 
And then I calculated XANES for two different crystallographic sites, 
since they have different surroundings. Finally, spectra calculated were 
weighted to reproduce total spectrum.

However, I could not get similiar total spectrum comparing to 
experimental one.

Maybe can someone help me to calculate Al-L23 edge for gamma alumina?

Best regards

Daesung Park



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