Theoretical Study of Hydrogen Adsorption on Ruthenium Clusters

The geometries, stabilities, electronic, and magnetic properties of hydrogen adsorption on Ru n clusters have been systematically investigated by using density functional theory with generalized gradient approximation. The result indicates the absorbed species does not lead to a rearrangement of the basic cluster. For n > 2, three different adsorption patterns are found for the Ru n H 2 complexes: One H atom binds to the Ru top site, and another H binds to the bridge site for n = 3, 5, 6, 8; bridge site adsorption for n = 4; hollow site and top site adsorption for n = 7. The adsorption energies display oscillation and reach the peak at n = 2, 4, 7, implying their high chemical reactivity. The small electron transferred number between H atoms and Ru n clusters indicates that the interaction between H atoms and Ru n clusters is small. When H 2 is absorbed on the Ru n clusters, the chemical activity of corresponding clusters is dramatically increased. The absorbed H 2 can lead to an oscillatory behavior of the magnetic moments, and this behavior is rooted in the electronic structure of the preceding cluster and the changes in the magnetic moment are indicative of the relative ordering of the majority and minority LUMO’s. The second order difference indicates 5 is magic number in Ru n H 2 and Ru n clusters.