[CP2K-user] Adsorption energy on graphene

[coko312]

Thank you so much Marcella! Indeed I have performed the BSSE calculation 
and the corrected adsorption energy is 15 kJ/mol

Best regards,
Nicolas

Le lundi 8 mars 2021 à 11:19:25 UTC+1, Marcella Iannuzzi a écrit :

> Dear ...
>
> Most probably you need to correct the adsorption energy for the basis set 
> superposition error.
> Regards
> Marcella
>
> 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,
>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210316/00e50b47/attachment.htm>