Anomalous Cation-Cation Interactions in Molten CuI : Ab initio Molecular-Dynamics Simulations(Condensed Matter : Structure, Mechanical and Thermal Properties)

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概要

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• The structural and electronic properties of molten Cul are studied by means of ab initio molecular-dynamics simulations. From the first-peak positions of the partial pair distribution functions, we confirm that the nearest-neighbor distance for Cu-Cu pair is almost the same as that for Cu-I pair in spite of the correlation between the same type of ions. It is shown that there exists a large fluctuation in the partial atomic concentration of Cu ions to retain the anomalously short Cu-Cu distance, while iodine ions distribute uniformly. It is clarified by the population analysis that there is a covalent-like bonding between neighboring Cu ions as well as between Cu and I ions.

• 社団法人日本物理学会の論文
• 2004-08-15

著者

• Kozo Hoshino

  Graduate School Of Integrated Arts And Sciences Hiroshima University

• Hoshino Kozo

  Faculty Of Integrated Arts And Sciences Hiroshima University

• Shimojo Fuyuki

  Department Of Physics Faculty Of Science Kumamoto University

• Shimojo Fuyuki

  Department Of Physics Kumamoto University

• Hoshino Kozo

  Faculty Of Engineering Niigata University

• Hoshino K

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

• ANIYA Masaru

  Department of Physics, Kumamoto University

• Aniya Masaru

  Department Of Engineering Science Faculty Of Engineering Hokkaido University

• Kawashima H

  Electrotechnical Laboratory Tsukuba

• Kawashima H

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

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