Electronic Structures of Single Component Molecular Metals Based on Ab initio Calculation(Condensed matter: electronic structure and electric, magnetic, and optical properties)
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概要
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We perform a systematic study of electronic structures based on the ab initio calculations for single component molecular metals, Ni(tmdt)_2, Au(tmdt)_2, Au(tmstfdt)_2, Cu(dmdt)_2, and Zn(tmdt)_2. First, we discuss the central metal dependence of the character of states around highest occupied molecular orbital (HOMO) [or singly occupied molecular orbital (SOMO)] and lowest unoccupied molecular orbital (LUMO) for isolated molecules and show that the stable structure of each isolated molecule is properly predicted. For solid state of Ni(tmdt)_2, Au(tmdt)_2, and Au(tmstfdt)_2, the molecular shape is planar and the HOMO-LUMO separation in the Ni complex or the (HOMO-1)-SOMO separation in the Au complexes is smaller than the inter-molecular interaction, which leads to the metallic state of Ni(tmdt)_2 and a unique antiferromagnetic state of Au(tmdt)_2. For Cu(dmdt)_2 and Zn(tmdt)_2, their two intramolecular lingands are strongly twisted. Theoretically we obtain a stable antiferromagnetic solution for the solid state of the Cu complex. The theoretical electronic structures of solid phases of the Cu complex and Zn complex are compared with available experimental information.
- 社団法人日本物理学会の論文
- 2008-02-15
著者
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KOBAYASHI Akiko
Department of Humanities and Sciences, Nihon University
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Kobayashi A
Department Of Humanities And Sciences Nihon University
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ISHIBASHI Shoji
Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and
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TERAKURA Kiyoyuki
Japan Advanced Institute of Science and Technology
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TERAKURA Kiyoyuki
Research Center for Integrated Science (RCIS), Japan Advanced Institute of Science and Technology (J
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Kobayashi Akiko
Research Centre For Spectrochemistry Graduate School Of Science University Of Tokyo:department Of Ch
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Terakura Kiyoyuki
Research Center For Integrated Science Japan Advanced Institute Of Science And Technology:creative R
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Kobayashi Akiko
Department Of Cardiology Tokyo Women's Medical University
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Kobayashi Akiko
Department Of Chemistry College Of Humanities And Sciences Nihon University
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Ishibashi Shoji
Research Institute For Computational Sciences (rics) National Institute Of Advanced Industrial Scien
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Terakura Kiyoyuki
Research Center For Integrated Science (rcis) Japan Advanced Institute Of Science And Technology (ja
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Ishibashi Shoji
Research Institute For Computational Sciences National Institute Of Advanced Industrial Science And
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Kobayashi A
Research Centre For Spectrochemistry The University Of Tokyo
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Kobayashi Akiko
Department Of Biopharmaceutics Meiji Pharmaceutical University
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Kobayashi Akiko
Research Centre For Spectrochemistry Graduate School Of Science The University Of Tokyo
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Ishibashi Shoji
National Inst. Advanced Industrial Sci. And Technol.(aist) Ibaraki Jpn
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