Density-Functional Investigation of Lun (n=2-14) Clusters
The binding energies, ground state geometries, and electronic properties of the rare earths metal neutral Lun (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 Lan cluster [J. Chem. Phys. 120, 5104 (2004)], which belongs to lanthanide. Lu13 cluster is an icosahedral structure with magnetic moment of 1 μB, the occupied states of Lu13 are highly degenerated. It has large p-d hybridization, which makes PDOS peaks value below Fermi level moving to the Fermi level.
Enhou Han, Guanghong Lu and Xiaolin Shu
C. H. Zhang et al., "Density-Functional Investigation of Lun (n=2-14) Clusters", Materials Science Forum, Vol. 689, pp. 74-84, 2011