QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: saeed on July 13, 2016, 07:56

Title: reduced graphene oxide
Post by: saeed on July 13, 2016, 07:56

Dear VNL users ,

Can you please let me know How I can build reduced graphene oxide by VNL ?
Small hints are enough !

Thanks for your attention.
Regards,
Saeed.

Title: Re: reduced graphene oxide
Post by: zh on July 16, 2016, 07:43

The atomic structures of reduced graphene oxide are not well defined.  To get a reasonable structure that can be comparable the characters in experiemnt, you have to do a modeling simulation.   The use of atomic structure builder tool can  provide only the initial atomic positions by adding the oxygen-containing chemical groups (epoxy, hydroxyl, -COOH, and ether and so) onto graphene sheet.