I want o build the MOF of iron and hydroxybenzoic acid, and not able to decide how to do it?I have material studio as well as Gaussian. I have build the MOF but its not optimizing using DMOL3 its always showing error.
How to build an doptimize it?
Please help.
Hello Anshika Gupta
It may be a little challenging to draw MOF, depending upon the complexity of its structure. You could start by importing crystal structures ( or any other format) similar to what you are searching for and then try to build your structures. Specific MOF databases have hypothetical MOF structures which you might find helpful. I worked with Iron MOFs, where I usually had to work with a small cluster rather than a large unit.
Here are a few links to MOF databases:
Link 1: https://mof-international.org/mof-structures/
Link 2:https://www.ccdc.cam.ac.uk/free-products/csd-mof-collection/
Link 3: https://mof.tech.northwestern.edu/
There are many more such databases.
I hope this helps!