Dear Daniel,
I aim to try to induce some sp3 bonds between the layers, forcing them by
hydrogenating (or by other chemical groups) a couple of carbon atoms (the
non-constrained atoms) and strain. In fact, I'm trying to obtain the 2D
diamond structure and then trying to use the same methodology in
Hi Ramon,
I'm not sure if this is such a good idea, at least in your example. If I
understand correctly, you freeze the first graphene layer (in the z=0 plane
say), then the second graphene layer is at some z which is larger than the
optimal one which minimizes the van der Waals energy. Then
