Ab initio study of magnetism in palladium clusters supported on (110) surface of TiO2 rutile

The structural, electronic, and magnetic properties of Pd-n (n = 6, 13) clusters supported on (110) surface of TiO2 rutile have been studied using ab initio ultrasoft pseudopotential calculations within generalized gradient approximation. The magnetic moments and atomic structures of these clusters have only small changes when soft landed on the oxide surface. The magnetic moments of Pd-13 cluster on TiO2 (110) surface is reduced to 6 mu(B) as compared to 8 mu(B) for free cluster. Our calculations also show that the adsorption energy differences between various orientations of Pd-13 cluster on the surface of the slab are small. Therefore, nearly spherical clusters such as Pd-13 can roll and have high mobility. The calculated adsorption energies of Pd-6 and Pd-13 on the (110) surface of TiO2 slab are approximately 2.2 and 2.4 eV, respectively.