Hmmm...
That sounds a bit weird. It is quite strange that there are many papers out there reporting rather different d-band-center value for Cu. It sort of convinced me that Cu should have a lower d-band-center and thus a much weaker H2 or O2 adsorption property.
Actually I found a picture from ...
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- Wed Sep 27, 2017 3:24 am
- Forum: VTSTTools
- Topic: d-band center of Cu is wrong
- Replies: 2
- Views: 13469
- Tue Sep 26, 2017 7:19 pm
- Forum: VTSTTools
- Topic: d-band center of Cu is wrong
- Replies: 2
- Views: 13469
d-band center of Cu is wrong
Dear Admin,
I have trouble getting a correct relative value of d-band center in Cu vs. Pt.
I've chosen a fixed energy range [-15,5] eV to include all metallic d states below Fermi level and a certain amount states above.
The value for Pt is -2.29, while for Cu I get -2.21. It is in contradiction ...
I have trouble getting a correct relative value of d-band center in Cu vs. Pt.
I've chosen a fixed energy range [-15,5] eV to include all metallic d states below Fermi level and a certain amount states above.
The value for Pt is -2.29, while for Cu I get -2.21. It is in contradiction ...