Theoretical study of (CO)n chemisorption on Pt and Pt3: structural, electronic and vibrational properties

The binding of CO to Pt and Pt3 has been investigated within the density functional theory, using gradient-corrected exchange-correlation functionals, in neutral and charged states. The preferred molecular adsorption sites are determined at different “coverages”. Calculations of the electronic structure of the vibrational spectra allow us to gain insight into the metal-CO interaction and to interpret recent photo-electron spectra of the anions. The results are discussed also in comparison with other experimental data and with the current knowledge of CO chemisorption on platinum surfaces.