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HomeMaterials Science ForumMaterials Science Forum Vol. 689Density-Functional Investigation of Lun (n=2-14)...

Density-Functional Investigation of Lu_n (n=2-14) Clusters

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Abstract:

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. Lu₁₃ cluster is an icosahedral structure with magnetic moment of 1 μ_B, 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.

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Materials Modeling, Simulation, and Characterization

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Periodical:

Materials Science Forum (Volume 689)

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74-84

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.689.74

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Online since:

June 2011

Authors:

Chuan Hui Zhang, Qi Pen, Jiang Shen

Keywords:

Density Function Theory (DFT), Electronic Structure, Icosahedral Symmetry, Lu Cluster

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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