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exercises:2017_uzh_cmest:adsorption

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exercises:2017_uzh_cmest:adsorption [2017/11/07 14:14]
tmueller [CO adsorption on graphene]
exercises:2017_uzh_cmest:adsorption [2017/11/07 14:15]
tmueller [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 make an auxiliary geometry optimization calculation using <​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 make an auxiliary geometry optimization calculation using <​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.
  
 Find the most stable adsorption site and study the coverage effect such like 1/2 and 1. What do you observe when increasing the coverage? Find the most stable adsorption site and study the coverage effect such like 1/2 and 1. What do you observe when increasing the coverage?
exercises/2017_uzh_cmest/adsorption.txt · Last modified: 2017/11/07 14:36 by tmueller