Hello, Dear members of community
Recently, i started to study Dmol3 program and also tried to calculate graphene system.
In Dmo3 package, except for graphene, the structure of other carbon-based materials are well defined and easily built
I tried to make periodic graphene structure from CNT but i can't control the angles and torsion angles.
For doing my calculations, i really need to prepare periodic graphene structure. Thus, i need you guys help.
Could you someone tell me how can i make periodic graphene sheet in Dmol3 package
or give me unit structure of graphene ??
Best wishes