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?
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ahsan_javed
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Re: Van der wall gap engineering
I am looking to explore vander waal gap engineering as this paper had done for water. I am confused in making POSCAR
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alexey.tal
- Global Moderator
- Posts: 314
- Joined: Mon Sep 13, 2021 12:45 pm
Re: Van der wall gap engineering
Hi,
The structure of the POSCAR file is documented in great detail on our wiki. What exactly do you find confusing?
The structure of the POSCAR file is documented in great detail on our wiki. What exactly do you find confusing?