QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: narin on November 17, 2015, 20:54

Title: How to obtain dihydrogenated GNR?
Post by: narin on November 17, 2015, 20:54

Hello
I can easily form GNR with mono hydrogen at the edges with VNL nanoribbon builder. How can I get a GNR with double hydrogen at the edges? Thanks.

Title: Re: How to obtain dihydrogenated GNR?
Post by: Anders Blom on November 20, 2015, 11:23

Easy.
Make the nanoribbon as usual but do not include H atoms
Select the edge C atoms
Use Custom Passivator, set hybridization to sp3 but do NOT check the VSEPR box
Click passivate