Density Functional Theory Study of GdnO3 (n=1-5) Clusters

The geometries, stabilities, electronic and magnetic properties of small GdnO3(n=1-5) clusters have been systematically studied by using density functional theory with the generalized gradient approximation. We found that the Gd atoms and O atoms in GdnO3clusters prefer three and two coordination, respectively, which origin from the electronic configurations of Gd and O atoms. The results show that Gd2O3cluster is more stable than its respective neighbors, which is reflected from its high average binding energy and high HOMO-LUMO gap. In addition, we calculate the magnetic properties of GdnO3clusters. The local magnetic moments of the Gd atom in the GdnO3clusters exhibit a weak dependence on the O atoms, which are slightly enhanced with the increasing of the number of Gd atom.