QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Adila on September 6, 2015, 09:36
-
Hi everyone,
I have used gas molecule like oxygen gas to attach on surface of graphene.
however, i need confirmation about the method that i used.
It is correct just simply drag O2 molecule onto graphene?
Then, I attach the figures to make it clear...
-
O2 molecule would be physically adsorbed on graphene. Your structure is a graphene nanoribbon with a monovacancy. But the O2 molecule is to too close to the GNR. Indeed the O2 molecule is embedded in the monovacancy, and it will results in the oxidization of monovacancy.
For the oxidization of monovacancy of graphene, you may refer to the following paper to see the stable configurations:
http://pubs.acs.org/doi/abs/10.1021/jp504298p
-
It is possible if i used O-O molecule but the atoms are separated.. are they still called oxygen gas molecule?
from previous figure the oxygen atom are still bonded with each other.
-
It is very important that you understand that there is a difference between the VNL visualization and the actual physics/chemistry of the structure: VNL shows bonds between atoms based on a combination of valency and nearest-neighbor distances. This is only intended for visual purposes! Only the electronic structure (as calculated with ATK after setting up the system with VNL) can determine if a chemical bond exists between any two atoms.
As zh wrote, he figures you have uploaded indicate breaking of the O-O bond and C-O bonds a the graphene defect. If you really want the O2 molecule to be intact, you should probably not put the molecule so close to the sheet. Also, remember to perform geometry optimization.
-
Orite, thank you so much both of you :)