Hi every body,
i want to randomly functionalize a 2D periodic graphene surface.would you help me how i can do that?
I have modified Reinier's nanoparticle coating script to do this for graphene or even a carbon nanotube. See the attached script and sample input/output files. No warrantees of any kind of course.
Thank you so much for your reply, it worked well and both side of the graphene sheet were coated by a kind of fragment.
For coating only one side of graphene sheet i have just cleaned the attached fragments on the other sides of graphene and calculated the surface density of the fragments manually. Can i do that?
Yes or you could comment out lines 94-99 which is basically a coin toss to determine which side to graft onto.
Does this script work for 2D periodic graphene sheet?
New attached version:
thank you for your reply.
You are always helpful. thanks to SJN for posting such a helpful query.