[Ifeffit] idealized 95-atom Pt cluster

Charles Chusuei chusuei at umr.edu
Mon May 16 15:47:49 CDT 2005


I'm a new user to Artemis and Atoms. I would like to generate a simulated 
EXAFS spectrum of an idealized bare 95-atom cluster of Pt (with no ligands 
attached to it).  Looking at Cambridge data files, the largest cluster 
documented is 18, so I would have to make one up.  I would like to arrange 
the 95 atoms into an idealized sphere with the standard geometry for bulk 
Pt-Pt bonding that can be predicted from the crystal structure (e.g. 
metallic radius = 139nm, metallic separation = 277.5nm separation, etc.)

I understand this can be done using Artemis and Atoms.  I'm relatively new 
to using the software (prodominantly know how to use Athena for plotting 
the experimental EXAFS data , not much more).

Could anyone provide suggestions on how to get started on this task? E.g. 
Generating the crystal data and displaying the EXAFS of the resulting bare 


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