I am trying to construct a Hydrogen-terminated diamond film. First I use the ‘diamond’ lattice to construct the diamond matrix in lammps, and then put a layer of hydrogen atoms on the top of the matrix at a distance of 1.09A (which is the C-H bond length). I use Airebo potential. During the equilibrium process (NVE), some hydrogen atoms move far away from the surface. I wonder if there is a better way to put hydrogen atoms to the free end of diamond matrix? How to get a stable system in this situation?
Thanks a lot.