I need a pdb file of a sheet of graphene with a least one hydrojen atom as functionalizer

I need a pdf or video that teach me how to functionalize graphene sheet by hydrojen atoms or a pdb file of above structure to help me to reach to it’s file or write a code to build that.

the simplest approach would be to generate a plain graphene sheet geometry and then customize it.
that can be done with a molecular editor program, for example. chemistry dictates what kind of modifications (and corresponding structural changes) would be common. this you should be looking up in the corresponding literature. people have studied functionalized graphene structures for a long time (experimentally and from simulations), so there should be plenty of information in the literature.

if you need to do more frequent or systematic changes to graphene structure, you should write a small tool/script (best based on some scriptable tool or programming environment, that can already read atomic structures from files and write them out. there are several of those around) to apply the specific modifications. since you have to look up what kind of changes those induce, it should also be straightforward to program them.


Thanks, I’ll check it out.