>I'm interested in the Rietveld analysis of some fullerene
>C60 derivated compounds. Knowing that the buckyball has
>some rotational disorder, I am thinking that the refinement can be
>made for "C60 atoms" with (huge) temperature factors.
>
>Are there a software accepting "strange atoms" or some
>kind of "electronic surface" ?
Yopur can model buckyballs by using a bessel function for the form factor.
In other words the whole bucky is included in the refinement as one atom
but with a 360 Z spherical bessel form factor. The thermal parameter of
such an atom is then just the thermal variation of the sphere - typically
it is quite small. The LHPM program accepts user input form factors via
interpolation and have successfully used it to study buckies in the past.
Ciao
Brett
+-----------------------------------------------------------+
Dr Brett Hunter
Building 58
ANSTO
Private Mail Bag 1
Menai, NSW
2224
Australia
Work: 61-2-9717-3338
Fax: 61-2-9717-3606
email: bah@atom.ansto.gov.au
+-----------------------------------------------------------+