Hello,

I am working on diffusivity of a gas in crystalline supercell.  So I want to ask regarding this process is right or wrong and also how to insert the gas molecule in supercell. First I thought of just copy paste the gas molecule in the supercell visualization and by selecting the molecule and shift it inside the supercell by shift-Alt and right click method. And second by build layer method and making the layer of gas by confined layer method of amorphous cell and then inserting them by layers. I am thinking of running the dynamic on this supercell-gas structure and calculate the diffusivity of gas by Mean Square Displacement method. Please suggest me that the method I am doing is right or wrong and also the way i am inserting my molecule is right or wrong. If you have any other suitable method of inserting molecule in super cell please let me kknow. Waiting for your response.

Thanks & Regards.

Abdul.