Dear all, I would like to have see how a crystal interacts with air. SO my thoughts are create a super cell from a unit cell, then make this into a layer and then have the air as another layer. is that ok? How does one go about creating the air?
In principle you could create a confined layer of air (e.g. 78% N2, 21% O2, 1% Ar, ρ = 0.001225 g/cm³) using amorphous cell, but clearly the width of the layer will be very large compared to the crystal, with direct contact unlikely. So depending on the application (which is?) I would study individual molecules adsorbed on the crystal surface, or use vacuum instead of air. Best, Reinier
Thank you for your feedback. It is well known that a thin film my team is working on is unstable in the presence of air. I was hoping to model its transformation. Its prepared, doped and enhanced in HWCVD system but when you take it out the structure collapses. Any further recommendations?