exercises:2018_ethz_mmm:adsorption_2018
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exercises:2018_ethz_mmm:adsorption_2018 [2018/04/13 08:52] – dpasserone | exercises:2018_ethz_mmm:adsorption_2018 [2018/04/13 14:56] – dpasserone | ||
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====== Adsorption of acetylene on an intermetallic surface ====== | ====== Adsorption of acetylene on an intermetallic surface ====== | ||
+ | |||
+ | <note important> | ||
In this exercise you will compute the adsorption energy of acetylene on a intermetallic catalyst. | In this exercise you will compute the adsorption energy of acetylene on a intermetallic catalyst. | ||
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To process the cube files we are going to use the [[tools: | To process the cube files we are going to use the [[tools: | ||
< | < | ||
- | (aiida) max@qmobile: | + | (aiida) max@qmobile: |
- | (aiida) max@qmobile: | + | (aiida) max@qmobile: |
</ | </ | ||
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You can visualize the resulting file '' | You can visualize the resulting file '' | ||
- | What you get should look similar to this: | + | < |
{{ dye_tio_bonding_density.png? | {{ dye_tio_bonding_density.png? | ||
+ | |||
+ | --> | ||
===== 3. Task: Bonding energies | ===== 3. Task: Bonding energies | ||
Compute the binding energy: | Compute the binding energy: |
exercises/2018_ethz_mmm/adsorption_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1