Theoretical Analysis of Magnetic Coupling in Sandwich Clusters V_n(C_6H_6)_<n+1>(Atomic and molecular physics)
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概要
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The mechanism of ferromagnetism stability in sandwich clusters V_n(C_6H_6)_<n+1> has been studied by first-principles calculation and model analysis. It is found that each of the three types of bonds between V and benzene (Bz) plays different roles. V 3d_<z^2> orbital, extending along the molecular axis, is weakly hybridized with Bz's HOMO-1 orbital to form the σ-bond. It is quite localized and singly occupied, which contributes 1μB to the magnetic moment but little to the magnetic coupling between neighboring V magnetic moments. The in-plane d_<x^2-y^2>, d_<xy> orbitals are hybridized with the LUMO of Bz and constitute the δ-bond. This hybridization is medium and crucial to the magnetic coupling though the δ states have no net contribution to the total magnetic moment. d_<xz>, d_<yz>, and HOMO of Bz form a quite strong π-bond to hold the molecular structure but they are inactive in magnetism because their energy levels are far away from the Fermi level. Based on the results of first-principles calculation, we point out that the ferromagnetism stability is closely related with the mechanism proposed by Kanamori and Terakura [J. Phys. Soc. Jpn. 70 (2001) 1433]. However, the presence of edge Bzs in the cluster introduces an important modification and suppresses significantly the ferromagnetism stability. A simple model is constructed to explain the essence of the physical picture.
- 社団法人日本物理学会の論文
- 2008-01-15
著者
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TERAKURA Kiyoyuki
Research Center for Integrated Science (RCIS), Japan Advanced Institute of Science and Technology (J
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Terakura Kiyoyuki
Research Center For Integrated Science Japan Advanced Institute Of Science And Technology:creative R
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Weng Hongming
Research Center For Integrated Science Japan Advanced Institute Of Science And Technology
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OZAKI Taisuke
Research Center for Integrated Science, JAIST
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Ozaki Taisuke
Research Center For Integrated Science Japan Advanced Institute Of Science And Technology
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Ozaki Taisuke
Research Center For Integrated Science Jaist
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Terakura Kiyoyuki
Research Center For Integrated Science (rcis) Japan Advanced Institute Of Science And Technology (ja
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