Hi all,
I am interested to know how do I model the interaction of small esters onto the ice surface.
As I am new to QE, I am not sure what parameters should be varied and also how does the input actually look.
It will be great if somebody kindly share a sample input file for my reference.
With regards,
Parth
Thank you Sir for your kind reply.
Actually, I went to the link sent by you but I could not spot an answer for my question.
It will be very kind of you if you may kindly elaborate, what you want to say.
With regards,
Parth
Hi, in general you could look e.g. at the adsorption energy by looking at the energy of the adsorbed molecule + surface - energy of the surface - energy of the molecule.
In a plane wave code like QE you need to think about treating each one of the same system at the same footing (same unit cell with same plane wave cut-off => you also need to converge that).
You also need to think about how large the vacuum gap is between the surface and the next one (you'll always use 3D in QE) and whether you will strongly polarize your surface. If you have an atomic-orbital based periodic DFT code you don't need to worry about these things. A surface is just a 2D object and molecule a 0D one. There you need to think about basis set size and potentially basis set superposition errors.
In all cases you need to think about which exchange-correlation functional you are using. One that does well for ice, hydrogen bonding and other intermolecular interactions that matter here. (Look up a few papers).
Hope this helps,
Fedor
Hello, I'll introduce a supporting service for Quantum Espresso, The Materials Square (www.matsq.com).
You can model the structure in Materials Square. And the Materials Square offer a Quantum Espresso module to enable make the input script easier.
Until this step, all is free!
And Materials Square provides QE samples(www.materialssquare.com/sample/list). It will be helpful :)
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