QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: shamrack on March 8, 2016, 04:27

Title: graphene nanoribbons
Post by: shamrack on March 8, 2016, 04:27

Hello
I want to know how to build the special structure in  graphene nanoribbons as shown in the paper.There is a carbon tetragon embedding in the nanoribbons .How to make it to be a periodic one?
Look forward to your reply.
Thank you very much.
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.116.026802

Title: Re: graphene nanoribbons
Post by: Jess Wellendorff on March 8, 2016, 08:34

Looks like a simple matter of displacing one end of the GNR and add/remove hydrogen-saturation in the appropriate places. Use the "move" tool in the Builder for this.

Title: Re: graphene nanoribbons
Post by: shamrack on March 8, 2016, 10:11

Thank you for your answer.I'm a  new ATK  user.
But I still don't know how to connect them in some details.As shown in the picture ,how can I display the bonds between two GNRs , using a new carbon teragon structure as displayed or displacing the atom in the GNR directly?

Title: Re: graphene nanoribbons
Post by: Jess Wellendorff on March 8, 2016, 11:17

The attached script is an initial configuration I just made. It will most likely require some GeometryOptimization.
Here's what I did:
- used nanoribbon plugin to create a ribbon.
- copied it.
- doubled the C-lattice constant of Copy 1 and removed a few H atoms at the end.
- used drag-and-drop to add Copy 2 to Copy 1.
- used Move tool to move Copy 2 into the approximately correct position.
- H-passivated appropriate C-atoms.
- used Bulk Tools > Fit cell only C-direction).
- used Coordinate Tools > Center
- Checked that a Device from Bulk can be made from the configuration.

Again: The C-C distances around the tetrahedron are made "by hand", so should be relaxed.

Title: Re: graphene nanoribbons
Post by: shamrack on March 8, 2016, 12:36

I have got it. It's awesome !Thank you so much ! You are so nice !
Best wishes to you.