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.

Best,
Hari

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.

Steve