[Ifeffit] Problem reproducing spectrum for Ti complex

Janine GRATTAGE janine.grattage at esrf.fr
Thu Aug 28 03:42:31 CDT 2008


Dear IFEFFIT mailing list,

I have been trying to reproduce the XANES spectrum of a titanium 
compound (titanium phthalocyanine dichloride) using FEFF 8.4. The 
overall shape is reproduced reasonably well, but I wanted to ask the 
mailing list users if they have any ideas as to how to improve the 
details such as the pre-edge (to give two distinct peaks) and peak 
positions over the absorption edge.

I have attached a file showing the experimental spectrum, two FEFF input 
files and the corresponding XMU output files. These two files have the 
same atomic co-ordinates for the molecule, but one has 'standard'  
broadening and the Fermi level has been shifted by -1eV (geom1) where 
the other has reduced experimental broadening (-3) a shifted Fermi 
level, and smaller step size (geom1acc).

I have tried changing the geometry of the molecule by moving one or both 
of the Cl atoms, and by trying a flat molecular geometry rather than the 
'umbrella' shape in the attached files, but the spectra attached are the 
best match to experiment. Any help or suggestions on improvements would 
be greatly appreciated.

Best regards and thanks in advance,

Janine Grattage

-- 
Dr Janine GRATTAGE
Postdoctoral Fellow, ID26
European Synchrotron Radiation Facility (ESRF)
Sector 26, BP 220 
6, rue Jules Horowitz,
38043 Grenoble, Cedex 9, FRANCE
Tel:   +33(0)4 38 88 19 30
Email: janine.grattage at esrf.fr 

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