QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Subhban15 on July 6, 2015, 10:29

Title: Passivation in non-perfect 2D nanosheet
Post by: Subhban15 on July 6, 2015, 10:29

Could you please tell me how to passivate (Hydrogen) 2D nanosheet and nanoribbon (after the formation of a defect) which is not perfectly 2D?

Title: Re: Passivation in non-perfect 2D nanosheet
Post by: Anders Blom on July 6, 2015, 22:45

In VNL 2014 there is a new tool for this called Custom Passivator, under "Coordinate Tools" in the Builder. Use SP2 hybridization for the carbon and it should work fine also for rough edges and non-flat geometries.