CO on Pt(111): A puzzle revisited
Open Access
- 22 August 2003
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 119 (8) , 4522-4528
- https://doi.org/10.1063/1.1593629
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 systemKeywords
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