Hi, thanks for the invitation. I think it an easy but tricky project. I checked the paper and it seems they've used Lennard-Jones potential while you need tersoff potential for modeling the interactions between silicon and DLC in 3D simulation box. I've worked with tersoff potential for modeling tensile strength of silica nanosheets before. Since I'm very busy these days, I can't deliver the project sooner. So, if the delivery time works for you, we can talk about the details of the project. Thanks.