Robustness of surface activity electronic structure-based descriptors of transition metals
2018 ◽
Vol 20
(31)
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pp. 20548-20554
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Keyword(s):
The d-band centre comes back from the dead being the most consistent of the main electronic descriptors, due to its excellent transferability between five density functionals. The robustness previously observed for bulk is here evaluated for transition metal surfaces and if large surface states are not involved, a direct relation with the coordination number is disclosed.
Keyword(s):
Keyword(s):
1993 ◽
Vol 215
(4)
◽
pp. 319-322
◽
Keyword(s):
Keyword(s):
1985 ◽
Vol 82
(8)
◽
pp. 2207-2211
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