Hi, i am trying to work on van der waal gap engineering for homostructure of monolayer mos2, in which one layer is adsorbed with water i.e. as done in this paper (https://www.nature.com/articles/s41565-023-01579-w)
How to deal water adsorption in POSCAR?
Van der wall gap engineering
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alexey.tal
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Re: Van der wall gap engineering
Hi,
In principle, water molecules should be included in POSCAR as any other atoms. Could you perhaps be more specific about what exactly you would like to use VASP for?
In principle, water molecules should be included in POSCAR as any other atoms. Could you perhaps be more specific about what exactly you would like to use VASP for?