QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on March 3, 2014, 19:13

Title: Graphene oxide -reg
Post by: GJK on March 3, 2014, 19:13

In ATK 12.8 we have option for forming the graphene nanoribbon

1.How to find the width and length(formula)
2.How to make graphene oxide?Methods are there to produce GO in wet chemical lab.In Dry lab?
3.Is there any tutorials for functionalization of nanographene(GNR)?
4.Is it possible to do simulations on toxicity studies in ATK?

Waiting for your kind clarification

Title: Re: Graphene oxide -reg
Post by: zh on March 4, 2014, 09:29

1. The width can be estimated by the distance between two atoms at edges, and the width can be estimated by the distance between two atoms at two ends of ribbon.
2. The  atomic structures of graphene oxide is quite complicated and  diversiform. The exact  atomic structures of graphene oxides are not known even in experiment. You can construct  some atomic structures of the graphene oxide by adding some oxygen-containing functional groups on graphene as you like and according to your study purpose. And then optimize the atomic structures.  
3. Currently, such tutorial may be not available.
4. The topic is quite ambiguous. For a  simple case of such topic, you may try the simulations of adsorption of some toxic gases.

Title: Re: Graphene oxide -reg
Post by: GJK on March 4, 2014, 18:47

Functionalise-You mean to substitute some atoms in GNR with oxygen containing functional groups  through covalent bonding? am I right?