[Ifeffit] Cluster coordinate generator
frenkel at bnl.gov
Sat May 26 10:09:58 CDT 2007
The first version of the Cluster geometry generator is available on the web:
(follow the second link under Software)
The programs from this package will generate cartesian coordinates of regular polyhedra - those which are most popular in
nanocatalysis applications. A few comments on the first version of the package:
1) The output is an ascii file that can be easily converted to JMOL for viewing
2) The first program, cuboctahedron, is actually not working yet - but will be functional in a matter of days
3) We have adds on programs that calculate radial distribution function on these coordinates - for coordination number measurements. Will add soon
4) Other geometries will be available: truncated regular polyhedra, to simulate supported cluster geometry.
It was a project done mostly by my student, Dana Glasner, who is now a Ph.D. student in Computer Science in Columbia.
For all comments, please email to me. Enjoy,
(anatoly.frenkel at yu.edu)
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