Re: How to simulate the C60 or CNT

[Bruce Ravel <ravel@phys.washington.edu>]

On Friday 12 March 2004 01:55 am, JingYi Yan wrote:
> Would you share your idea or thinking for simulate the C60 or CNT in Feff ?
> Or this is very difficult in ATOMS ?

Atoms builds lists of atomic coordinates starting with crystallography
data.  A single fullerene or a nanotube is not a crystal and so does
not really fall in the category of problems that Atoms helps you
solve.

No doubt, though, you can either find a list of atomic coordinates for
a fullerene or nanotube somewhere in the lierature or on the web.  Or
perhaps you could compute it without too much trouble.  Once you have
a list of atomic coordinates, it is not so hard to make a feff.inp.

B

-- 
 Bruce Ravel  ----------------------------------- ravel@phys.washington.edu
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