Hi Yuvam,

You can enter the coordinates of the atoms into the input file and run the simulations. You need to find the coordinates of each atom of your system online, or make a guess using the top view and side view and lattice constant of the system that may be reported in papers.

You can enter the coordinates of the atoms into the input file and run the simulations

Thank you Dr. Dehbi for your answer.

I guess I failed to explain myself clearly.

Sir, my Question is, does the selectivity of a nanomaterial towards a gas changes if I make a nanosheet or nanoparticles or nanotube out of it?

For example- if Cr2O3 nanosheet is selective towards a gas, does the selectivity changes if I use nanoparticles instead?

Yes it will affect and it highly depends upon the structure and form of the nanomaterial.

Yes, it will be affected by the size and shape of the nanomaterial, for example if it is in the form of Nanowires Nanofibres Nanotubes Nanocompositeses