Boundary Condition for graphene

Hello everyone,
I am trying to find thermal conductivity of 10 nm x 1nm size zigzag Graphene nano ribbon. In multiple sources, I have seen p p p boundary condition but my supervisor mentioned ppf boundary condition. ‘f’ means non-periodic or fixed to be exact. However, in this case why should these 2 boundary condition differ? Any C-C bonds don’t break, so is there any chance of losing atoms across the boundary?

If the box is large enough so there are no interactions across periodic boundaries, there should be no difference between p p f and p p p. Typically the potentials you would use are not very long-ranged.


As Axel mentioned, In my case, I did it in p p p with enough distance between the sheets to avoid interactions.

I realized that maybe my simulations can be useful for your work, so let me know it is to [email protected] to be in contact and maybe work together in the problem.

Look at this video for more details of my results:
Thermal conductivity of graphene in an Ar box