Building surface of the silica with hydroxyl groups

Hello All,

I am trying to create a silica surface with hydroxyl groups for doing some adoption studies using LAMMPS. I need some advise on creating a amorphous silica surface and subsequent hydroxylation. Any any suggestions in this regard will be very helpful.

Thank you very much for you help.


Capping the atoms left when you cleave a bulk crystal

to form a free surface is something you need to do

as a pre-processing step before running LAMMPS.

I think there are people who have their own tools

for this. I’m CCing Paul who may know of one.