exercises:2017_uzh_cmest:adsorption
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exercises:2017_uzh_cmest:adsorption [2017/11/07 13:50] – [Lattice constant optimization] tmueller | exercises:2017_uzh_cmest:adsorption [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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===== CO adsorption on graphene ===== | ===== CO adsorption on graphene ===== | ||
- | Adsorb one CO molecule on the graphene 6X6X1 supercell at the top(T), bridge(B) and center(C) sites (see the paper for the definitions) and optimize the geometry. | + | Adsorb one < |
You need change the '' | You need change the '' | ||
<note tip> | <note tip> | ||
- | You can get a 6x6x1 unit cell with absolute coordinates by using '' | + | You can get a 6x6x1 unit cell with absolute coordinates by using '' |
+ | < | ||
+ | [...] | ||
+ | | ||
+ | Atom Kind Element | ||
- | < | + | |
+ | 2 1 C 6 2.534160 | ||
+ | | ||
+ | | ||
+ | | ||
+ | [...] | ||
</ | </ | ||
</ | </ | ||
- | < | ||
- | &GLOBAL | ||
- | PROJECT graphene | ||
- | RUN_TYPE GEO_OPT | ||
- | PRINT_LEVEL MEDIUM | ||
- | &END GLOBAL | ||
- | </ | ||
- | 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 < | ||
- | 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? | + | Which one is the most stable adsorption site? |
exercises/2017_uzh_cmest/adsorption.1510062653.txt.gz · Last modified: 2020/08/21 10:15 (external edit)