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Results tagged with surfaces
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user 5898
For questions around the modeling and description of materials surfaces
5
votes
1
answer
1k
views
Adsorption calcs using Quantum ESPRESSO
I already built a copper surface using BURAI and I used an SCF calculation to find the total energy of this surface. Now, what is the next step to finding the adsorption energy of one H2 molecule on t …
- 595
4
votes
1
answer
390
views
Optimzation for Large supercell
I am trying to optimize a copper supercell for the study of chalcones adsorption using Quantum ESPRESSO, however, the size of my supercell is large (>200 atoms) and QE can not handle it.
What is an al …
- 595
5
votes
1
answer
165
views
How to model a doped surface?
I want to start studying some single-atom catalysts doping with a transition metal. However, I do not what protocol I should follow.
Based on the articles that I read, I should dope my surface only af …
- 595