QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on December 19, 2019, 05:33

Title: Problem in functionalization of rgo
Post by: hsuya on December 19, 2019, 05:33

I am trying to functionalize rgo nanosheet with OH group however on performing geometry optimization it is moving away by breaking the bond. Please help. Also my nanosheet looks different from those in reported papers. Is something wrong with my structure?

Title: Re: Problem in functionalization of rgo
Post by: hsuya on December 19, 2019, 05:34

The image for before optimization are here

Title: Re: Problem in functionalization of rgo
Post by: hsuya on December 19, 2019, 05:34

And image for after optimization is here.

Title: Re: Problem in functionalization of rgo
Post by: Anders Blom on January 8, 2020, 08:50

The CP2K/scc DFTB method you use is perhaps not so suitable for this, I would use DFT. And you might need to add van der Waals interactions too.