The structures and electronic properties of Lan and LanO (n = 2-12) clusters

The density functional theory (DFT) has been used to determine the binding energies, ground state structures, electronic properties, and magnetic properties of Lan and LanO (n = 2-12) clusters. For Lan, the lowest-energy structures of La4, La8, and La9 clusters are the new ones that have not been proposed in previous literature. These structures are more stable and are confirmed by CCSD(T) method. For LanO, we find that the O atom prefers to stay at the outside of the cluster, and the coordination number gradually increases with cluster size. Furthermore, the results for average magnetic moments of Lan clusters are in good agreement with experiment, implying that present treatments are reasonable and reliable. In addition, our results show that the ionic and covalent bonding characteristics are important in small La clusters.