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CO adsorption on metal surfaces: a hybrid functional study with plane
wave basis set | | A. Stroppa
; K. Termentzidis
; J. Paier
; G. Kresse
; J. Hafner
; | | Date: |
25 Jun 2007 | | Abstract: | We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111)
surfaces in top and hollow sites. The study has been performed using a gradient
corrected functional (PBE) and PBE0 and HSE03 hybrid Hartree-Fock density
functionals within the framework of generalized Kohn-Sham density functional
theory using a plane-wave basis set. As expected, the gradient corrected
functional shows the tendency to favor the hollow sites, at variance with
experimental findings that give the top site as the most stable adsorption
site. The PBE0 and HSE03 functionals reduce this tendency. Indeed, they predict
the correct adsorption site for Cu and Rh but fail for Pt. But even in this
case, the hybrid functional destabilizes the hollow site by 50 meV compared to
the PBE functional. The results of the total energy calculations are presented
along with an analysis of the projected density of states. | | Source: | arXiv, arxiv.0706.3615 | | Services: | Forum | Review | PDF | Favorites | |
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