[CP2K-user] Adsorption energy on graphene

Marcella Iannuzzi marci... at gmail.com
Mon Mar 8 10:19:25 UTC 2021

Dear ...

Most probably you need to correct the adsorption energy for the basis set 
superposition error.

On Monday, March 8, 2021 at 11:10:09 AM UTC+1 coko312 wrote:

> Dear cp2k community,
> I am trying to reproduce the results of this publication for Xenon 
> adsorption on graphene using cp2k : 
> https://pubs.acs.org/doi/abs/10.1021/jp110669p
> My calculation is not going so bad, the SCF loops converge and Xenon gets 
> equilibrated at the "hollow site" with an equilibrium distance of 3.67 A, 
> but the adsorption energy is clearly wrong : 53 kJ/mol instead of 12-16 
> kJ/mol (see tables extracted from the publication).
> I am not an expert of cp2k and DFT so there must be a parametrization 
> error somewhere in my files (attached). What would you suggest? 
> Best regards,
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