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CrystalMaker lets you simplify complex structures through
the use of different model types. In Polyhedral mode, for
example, you can represent complex groups of atoms by a
single, geometric solid (with extensive control over its
display, translucency and other options).
Some structures, such as zeolites and C60-based compounds,
have very large "cage" structures. Because these cages
are typically "empty", they cannot be automatically
displayed as polyhedra. However, you can convert them so
that massive polyhedra will be displayed. There are two
ways of doing this:
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You can take advantage of CrystalMaker's Selection > Make Polyhedron
command, to automatically generate the polyhedra in a single
step. You also have the option of defining individual,
colour-coded faces.
Please see the new
Cage
Structures tutorial for an illustrated guide.
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If you are using an older version of CrystalMaker you
will need to add "fake atoms" at the centres of the faces,
by hand.
Use the Selection >
Calculate Centroid command to get the fractional
coordinates: these will be printed in the Log pane of the
Overview window). You can then paste these into the Edit Crystal
window, to define a new site.
Remember to choose a distinctive element symbol (e.g., a
"fake" symbol such as "Zz"), so you can subsequently define
unique bonding for this site!
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