CO on Pt(111): A puzzle revisited

R.A. Olsen, P.H.T. Philipsen, E.J. Baerends

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Abstract

A linear combination of atomic orbitals (LCAO) approach was employed to obtain density functional theory (DFT)/generalized gradient approximation (GGA) results for the CO/Pt(111) system using a slab representation of the surface. Results indicate that the DFT/GGA method correctly predicts the most stable adsorption site for this system.
Original languageEnglish
Pages (from-to)4522-4528
JournalJournal of Chemical Physics
Volume119
Issue number8
DOIs
Publication statusPublished - 2003

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