UT theoretical chemistry code forum

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 with literature reports that Cu has a lower d-band center.

I cannot find any clue why it is wrong. Is there any idea?

Thanks a lot![attachment=0]d-band-center.ps[/attachment]

I just looked up an old paper by Hammer and Norskov (PRL 76, 2141 (1996)) and I see similar relative d-band values for Cu (-2.67) and Pt (-2.75).

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 Hammer and Norskov that shows an obviously higher d-band-center of Cu than Pt. Definitely not the result I got.
B. Hammer and J. K. Nørskov, Advances in Catalysis, ed. H. K. Bruce and C. Gates, Academic Press, 2000, vol. 45, p. 99

Any thoughts?

Thanks for helping!