I want to draw a schematic diagram of the different structures of PVDF, but when I import the CIF document into Material Studio or Diamond, I find that the positions and bonds of the atoms are unreasonable. For example, two carbon atoms overlap and there is a bond between fluorine atoms. How should I adjust the atomic parameters? Maybe use MS to build the model directly?
Hallo, Linfang!
It seems that your structure is disordered. For example, your carbon atom might have 60% probability at position A and 40% at position B. Thus you must identify your A and B structures built by both types (positions) of atoms. The corresponding (alternating) atoms are usually denoted by symbols A or B (or in a similar manner). Subsequently you must perform quantum-chemical calcuIations for each of the structures separately. If you have no experience in analysing disordered structures you should consult your X-ray experts.
Best wishes
mb
..... occupancy is a point, and also you've to remove the atoms that the replicatd by the symmetry operators. This is std in crystallographic visualization.
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