Dear all,
I am trying to study the effect of functionalisation on monolayer MoS2 within a solvent (water). For that, I have added vacuum in the C direction to limit the interactions between layers. I would like to account for the screening effects of water through COSMO solvation model. However, I am struggling to find information about including this model for 2D systems. From my understanding:
1) If I use 2D-FFT boundary conditions for A and B, and Dirichlet and Neumann for bottom and top, respectively, in the C direction (as suggested for bulk systems), my MoS2 slab will be modelled as the surface layer which continues into the bulk. Additionally, when I functionalise the material, my solvation surface is orientated in the wrong direction, regardless if I set Neumann at the top and Dirichlet at the bottom or vice versa, my solvation layer appears on the side of the slab where no functionalisation.
2) I have also tried to use Multipole boundary conditions with the conjugate gradient Poisson solver (suggested for charged molecules). However, I run into compiling errors.
Would you be able to advise on the correct boundary conditions to use in this case?
Thank you very much,
