[lammps-users] Has anybody simulated a mica surface ?

Hi Ateeque,

Thank you very much for sending two nice reference papers.
Actually I am using 2{K[Al2(OH)2)[Al Si3O10]]} as the unit cell, while you have used half of it. So the structures seem to be same.
I also have 6 oxygens at the surface.

But I have few questions here,

  1. is the OH attached to both the adjacent Al in the middle layer ? I think it is, but have some doubt.
  2. Do you use periodic boundary condition only in X and Y direction and not in Z direction ?

Thanks a lot