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Density functional study of manganese dimer

Authors

  • Shusuke Yamanaka,

    Corresponding author
    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
    2. Center for Quantum Science and Technology Under Extreme Conditions, Osaka University, Toyonaka 560-8531, Japan
    3. JST-CREST, Chiyodaku, Tokyo 102-8066, Japan
    • Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
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  • Takeshi Ukai,

    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
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  • Kazuto Nakata,

    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
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  • Ryo Takeda,

    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
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  • Mitsuo Shoji,

    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
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  • Takashi Kawakami,

    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
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  • Toshikazu Takada,

    1. JST-CREST, Chiyodaku, Tokyo 102-8066, Japan
    2. RIKEN, Next-Generation Supercomputer R&D Center, Chiyodaku, Tokyo 100-0005, Japan
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  • Kizashi Yamaguchi

    1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan
    2. Center for Quantum Science and Technology Under Extreme Conditions, Osaka University, Toyonaka 560-8531, Japan
    3. JST-CREST, Chiyodaku, Tokyo 102-8066, Japan
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Abstract

Chemical bonding and magnetic interaction of manganese dimer (Mn2) are still in controversy in experimental and theoretical studies. In this work, we examined various exchange correlation functionals of Kohn–Sham density functional theory (DFT), together with hybrid-DFT, and Hartree–Fock plus DFT approaches on description of Mn2. We found that, in contrast to pure DFT functionals, the experimentally reported features of chemical bonding and antiferromagnetic interactions of Mn2 can be reproduced by employing the Hartree–Fock exchange terms. Thus, it is recommended to employ HF plus DFT, or hybrid DFT with large HF portion approach for the case that the direct interactions among manganese atoms play a major role to determine the electronic structure, such as manganese clusters. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

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