QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: saeed on August 26, 2016, 09:53

Title: reduced Graphene oxide by Molecular Builder
Post by: saeed on August 26, 2016, 09:53

Dear VNL users ,

I want to build rGO that has just C-O-C groups from graphene .
So with "Builder" window I uploaded a graphene sheet and then with "Molecular Builder" I want to attach oxygen on this graphene sheet .
Unfortunately I can't ! The problem is most of the time oxygen doesn't make any bond with carbon !

Can you please let me know what I have to do ?

Best,
Saeed.

Title: Re: reduced Graphene oxide by Molecular Builder
Post by: Jess Wellendorff on August 29, 2016, 08:53

I don't know exactly whar "rGO" looks like, but I'm guessing it's some kind of reduced graphene sheet. Simplest way to add oxygen atoms to a graphene sheet is probably to fir add a New Configuration, then turn it into a O atom, and then drag-and-drop to O atom onto the graphene sheet configuration. Then use the Move Tool  to position the O atom correctly.

Title: Re: reduced Graphene oxide by Molecular Builder
Post by: zh on August 29, 2016, 09:53

The simply adding of oxygen atoms couldn't achieve the so-called reduced graphene oxide.  From the stability of different oxygen-containing chemical groups ( (ether, hydroxyl, epoxy and ketone) on graphene, you  proprably need to consider the combination of these chemical groups and introduce carbon vacancy in graphene.