Abstract
The adsorption of CO on the Fe(001) surface has been investigated by ab initio density functional methods. The surface is modeled using both an infinite periodic slab and a finite cluster which allows a detailed comparison of these two approaches. We have studied CO adsorption at three different surface locations and find that the energetically preferred site for CO adsorption corresponds to the 4-fold hollow site (α3) followed by binding to the on-top (α1) and 2-fold (α2) positions. Our study is in good agreement with experiments, which show that the α3 site is the preferred binding site. The theoretical value for the tilting angle in the α3 position (54° in both slab and cluster calculations) agrees with the experimental value of 45 ± 10°, while the greatly increased theoretical CO bond length of 1.30 A (compared to 1.11 A in the gas phase) demonstrates the activation of the CO bond in the α3 position and correlates well to the observed CO stretch frequency of 1200 cm-1 as opposed to the gas-phase value...
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