Density Functional Theory Calculations for the Structural, Electronic, and Magnetic Properties of (Gd2O3)n0,±1 Clusters with n = 1–10

Abstract

The structural stability and electronic and magnetic properties of stoichiometric (Gd2O3)n clusters with n = 1–10 were investigated using spin-polarized density functional theory through the broken-symmetry approach. Size-induced changes in the point symmetry of these clusters were observed. A large coordination number led to elongation of Gd–O bonding. Either adding an electron to or removing an electron from the ground state of a neutral cluster brought significant changes in the van der Waals volume for clusters n = 1–3. Binding energy increased with cluster size. However, the highest occupied molecular orbital–lowest unoccupied molecular orbital gap, ionization, and electron affinity fluctuated when n increased from 1 to 10. Natural population analysis and partial density of states revealed that the Gd-4f orbital hardly participated in bonding and that the Gd-5d/6s/6p orbitals were hybrid with the O-2p orbitals. The competition between Ruderman–Kittel–Kasuya–Yosida-type and superexchange-type interact...