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exercises:2018_uzh_cmest:adsorption

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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]
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 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</​chem>​ 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</​chem>​ 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?
exercises/2018_uzh_cmest/adsorption.txt · Last modified: 2018/11/06 09:35 by abussy