Dear Sir,
To calculate the band structure of Si (/SiNW/ SiC )by using extended huckel method, we have to set the basis as Cerda.Silicon(GW diamond or SiC) and it gives the band structure properly but Ge (or GeC like SiC) does not have Cerda basis set. It shows Hoffmann/Muller basis set and that is not giving proper band structure. Does Ge (or GeC) have Cerda basis set? How can I modify my Script generator for that? Please help.
I want to one more thing. Can you please tell me the procedure to build GRAPHANE having armchair, zigzag, boat configuration ? I am trying to do from Graphene, but it is not coming. Please help.
Thanking you,
Tamkrishna