-----Original Message-----
From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov]On Behalf Of Charles Chusuei
Sent: Monday, May 16, 2005 4:48 PM
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] idealized 95-atom Pt clusterHi,,,
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
cluster?
Charles
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