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 language | English |
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Pages (from-to) | 4522-4528 |
Journal | Journal of Chemical Physics |
Volume | 119 |
Issue number | 8 |
DOIs | |
Publication status | Published - 2003 |