A Density Functional Theory Study of Gd8O12 Cluster

Qing Xiang Gao; Lin Xu; Bo Wu

doi:10.4028/www.scientific.net/AMR.542-543.1418

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 542-543A Density Functional Theory Study of Gd8O12...

A Density Functional Theory Study of Gd₈O₁₂ Cluster

Abstract:

The spin-polarized generalized gradient approximation to the density functional theory is used to determine the geometries, stability, electronic structures, and magnetic properties of the Gd₈O₁₂ cluster. Our work reveals that the ground state configuration of the Gd₈O₁₂ cluster is a hexahedral cage structure with C_i symmetry. The electronic and magnetic properties imply that the formations of the ionic bonds between the adjacent Gd and O atoms result in the high stability of the Gd₈O₁₂ cluster, which is due to the charge transfers between the Gd 5d, 6s electrons to O 2p orbital. It is also confirmed by the electron densities of HOMO-LUMO states. In addition, the analysis of the magnetic properties implies the total magnetic moments are mostly dominated by the Gd 4f orbital.

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Periodical:

Advanced Materials Research (Volumes 542-543)

Pages:

1418-1421

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.542-543.1418

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Online since:

June 2012

Authors:

Qing Xiang Gao, Lin Xu, Bo Wu

Keywords:

Electronic and Magnetic Properties, Gd₈O₁₂ Cluster, Geometries, Stability

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