exercises:2017_uzh_cmest:adsorption
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| Both sides previous revisionPrevious revision | Next revisionBoth sides next revision | ||
| exercises:2017_uzh_cmest:adsorption [2017/11/07 14:14] – [CO adsorption on graphene] tmueller | exercises:2017_uzh_cmest:adsorption [2017/11/07 14:15] – [CO adsorption on graphene] tmueller | ||
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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 < | + | This means that you also have to make an auxiliary geometry optimization calculation using < |
| 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: 2020/08/21 10:15 by 127.0.0.1