Large adsorption energies for CO on Sc_n (n=2-8, 13) nanoclusters

In order to seek a transition metal cluster with high ability to adsorb CO molecule, the author performs a density function theory calculation on COSc_n (n=2-8, 13) clusters. The results demonstrate that COSc_n (n=2-8, 13) clusters have the large adsorption energies of which the values are over 3.6 eV, and the elongations of C-O bond length exceed 20% in most calculated sizes. Adsorbing CO contributes to the improvement of the chemical activity, but reduces the magnetic moment of corresponding Sc_n cluster.