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functionalization of graphene

Hi every body,

i want to randomly functionalize a 2D periodic graphene surface.would you help me how i can do that?

thank you

Jason DeJoannisJason DeJoannis

Hi SJN,

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.

Best,

/Jason

SJNSJN

Hi Jason

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?

Best Regards

Jason DeJoannisJason DeJoannis

Yes or you could comment out lines 94-99 which is basically a coin toss to determine which side to graft onto.

SJNSJN

Hi,

Does this script work for 2D periodic graphene sheet?

Regard

SJN

Jason DeJoannisJason DeJoannis

New attached version:

  • Generalized for periodic and nonperiodic graphene substrates
  • Allows greater control over which side of graphene to functionalize.
  • I have also included a convenient graphene unit cell for building your own size sheet.
SJNSJN

Hi Jason

thank you for your reply.

Regard

kishore gurukishore guru

Jason

You are always helpful. thanks to SJN for posting such a helpful query.

Regards

Kishore

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