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Lynndle MaasdorpLynndle Maasdorp 

crystal interacts with air

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?
reinierreinier
Hi Lynndle,

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
Lynndle MaasdorpLynndle Maasdorp
Hi 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?