# Open SourceMolecular Dynamics

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 exercises:2018_uzh_cmest:adsorption [2018/11/06 09:33]abussy [Lattice constant optimization] exercises:2018_uzh_cmest:adsorption [2018/11/06 09:35] (current)abussy [CO adsorption on graphene] Both sides previous revision Previous revision 2018/11/06 09:35 abussy [CO adsorption on graphene] 2018/11/06 09:33 abussy [Lattice constant optimization] 2018/11/06 09:23 abussy [Lattice constant optimization] 2018/11/06 09:11 abussy [Lattice constant optimization] 2018/09/17 12:52 external edit 2018/11/06 09:35 abussy [CO adsorption on graphene] 2018/11/06 09:33 abussy [Lattice constant optimization] 2018/11/06 09:23 abussy [Lattice constant optimization] 2018/11/06 09:11 abussy [Lattice constant optimization] 2018/09/17 12:52 external edit Line 138: Line 138: The adsorption energy is given by:$E_{ad} = E_{CO+graphene} - E_{CO} - E_{graphene}$ The adsorption energy is given by:$E_{ad} = E_{CO+graphene} - E_{CO} - E_{graphene}$ - This means that you also have to run an auxiliary geometry optimization calculation for <​chem>​CO​ in vacuum, using the same settings as for the other calculations ​except for the periodicity. Use a large enough cell (~ 15 Å) and ''​[[https://​manual.cp2k.org/​trunk/​CP2K_INPUT/​FORCE_EVAL/​SUBSYS/​TOPOLOGY/​CENTER_COORDINATES.html|CENTER_COORDINATES]]''​ for this. + This means that you also have to run an auxiliary geometry optimization calculation for <​chem>​CO​ in vacuum, using the same settings as for the other calculations. Use a large enough cell (~ 15 Å) and ''​[[https://​manual.cp2k.org/​trunk/​CP2K_INPUT/​FORCE_EVAL/​SUBSYS/​TOPOLOGY/​CENTER_COORDINATES.html|CENTER_COORDINATES]]''​ for this. Which one is the most stable adsorption site? Which one is the most stable adsorption site?