Abhijeet,
On Wed, Mar 12, 2014 at 8:52 AM, Abhijeet Gaur
Hi all, I am trying to analyse the EXAFS data of Zn sample whose structure is not available. The crystallographic data is available for a Mn sample which is likely to have same coordination environment as Zn sample . Is it possible to use the theoretical model generated for Mn sample for the EXAFS analysis of the Zn sample? How much error is expected in the structural parameters obtained from such fittings?
With thanks in advance
-- Dr. Abhijeet Gaur
You should be able to start with the crystal structure of th Mn compound, run Atoms to generate a feff.inp. Then edit that feff.inp file to make the absorbing atom (IPOT 0) Zn instead of Mn, that is simply changing POTENTIALS * ipot Z tag 0 25 Mn to POTENTIALS * ipot Z tag 0 30 Zn It's possible that you would want to replace some of the Mn scatters by Zn as well, but that depends on the details of the structure and what you are trying to model. You may see a significant refinement in Zn-O distance compared to the Mn-O from that crystal structure. Again, this would depend on the details of the structure. --Matt