Author Topic: Adsorption of molecules  (Read 982 times)

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Offline Dipankar Saha

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Adsorption of molecules
« on: October 28, 2019, 16:07 »
Hi,
 Is there any new tutorial on adsorption of molecules on graphene surface?

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Offline Petr Khomyakov

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Re: Adsorption of molecules
« Reply #1 on: October 28, 2019, 16:47 »
Not, as far as I know.

Offline Dipankar Saha

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Re: Adsorption of molecules
« Reply #2 on: October 29, 2019, 20:44 »
Okay... / Using ATK, can we accurately model  adsorption of molecules ?


Offline Petr Khomyakov

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Re: Adsorption of molecules
« Reply #3 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.