QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on October 28, 2019, 16:07

Title: Adsorption of molecules
Post by: Dipankar Saha on October 28, 2019, 16:07

Hi,
 Is there any new tutorial on adsorption of molecules on graphene surface?

Best_
Dipankar Saha

Title: Re: Adsorption of molecules
Post by: Petr Khomyakov on October 28, 2019, 16:47

Not, as far as I know.

Title: Re: Adsorption of molecules
Post by: Dipankar Saha on October 29, 2019, 20:44

Okay... / Using ATK, can we accurately model  adsorption of molecules ?

Title: Re: Adsorption of molecules
Post by: Petr Khomyakov on October 30, 2019, 10:34

I assume adsorption of molecules has been vastly studied in literature, using DFT-LCAO and PW, e.g., see J. Phys. Chem. B 2006 110, 45, 22628-22634 (2006), https://doi.org/10.1021/jp0642847 . QuantumATK implements both DFT methods for norm-conserving pseudopotentials (LCAO, PW calculations) and PAW potentials for PW calcualtions.  So, it covers a vast range of tools needed for this kind of study. I do not know what you exactly mean by accurate. I guess QuantumATK is able to handle this problem as accurate as DFT is able to, in general.