CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set
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 the local density approximation, the gradient corrected functional PBE, and the hybrid Hartree-Fock density functionals PBE0 and HSE03 within the framework of generalized Kohn-Sham density functional theory using a plane-wave basis set. As expected, the LDA and GGA functionals show a tendency to favor...
Paper Details
Title
CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set
Published Date
Nov 27, 2007
Journal
Volume
76
Issue
19
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