Anomalous Cation-Cation Interactions in Molten CuI: Ab initio Molecular-Dynamics Simulations

• Shimojo Fuyuki

  Department of Physics, Kumamoto University

• Aniya Masaru

  Department of Physics, Kumamoto University

• Hoshino Kozo

  Faculty of Integrated Arts and Sciences, Hiroshima University

Bibliographic Information

Other Title

• Anomalous Cation–Cation Interactions in Molten CuI:<i>Ab initio</i>Molecular-Dynamics Simulations

Abstract

The structural and electronic properties of molten CuI 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.

Journal

• Journal of the Physical Society of Japan

  Journal of the Physical Society of Japan 73 (8), 2148-2153, 2004

  THE PHYSICAL SOCIETY OF JAPAN

Keywords

• liquid
• molten state
• CuI
• electronic states
• pseudopotential
• density functional theory
• simulation

Details

• CRID: 1390001204185671296
• NII Article ID: 210000104969
• NII Article ID: 110001954949
• NII Book ID: AA00704814
• DOI: 10.1143/jpsj.73.2148
• BIBCODE: 2004JPSJ...73.2148S
• ISSN: 13474073
• ISSN: 00319015
• NDL BIB ID: 7051939
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I7051939
• Web Site: http://journals.jps.jp/doi/pdf/10.1143/JPSJ.73.2148
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed