Paper Title:
Density-Functional Investigation of Lun (n=2-14) Clusters
  Abstract

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.

  Info
Periodical
Edited by
Enhou Han, Guanghong Lu and Xiaolin Shu
Pages
74-84
DOI
10.4028/www.scientific.net/MSF.689.74
Citation
C. H. Zhang, Q. Pen, J. Shen, "Density-Functional Investigation of Lun (n=2-14) Clusters", Materials Science Forum, Vol. 689, pp. 74-84, 2011
Online since
June 2011
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