Density-functional investigation of Lun (n=2-14) clusters

The binding energies, ground state geometries, and electronic properties of the rare earths metal neutral Lu-n (n=2-14) clusters, cations, and anions have been systematically investigated by using DFT. The ground state structures of the clusters with 4 and 11 atoms are found to be magic. We get some different property comparing with La-n cluster [J. Chem. Phys. 120, 5104 (2004)], which belongs to lanthanide. Lu-13 cluster is an icosahedral structure with magnetic moment of 1 mu(B), the occupied states of Lu-13 are highly degenerated. It has large p-d hybridization, which makes PDOS peaks value below Fermi level moving to the Fermi level.