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Nature of chemical bond in view of electron density distributions and a new expression for cohesive mechanism between atoms in metalcompounds

Research Project

Project/Area Number 14205091
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical properties of metals
Research InstitutionNagoya University

Principal Investigator

MORINAGA Masahiko  Nagoya University, Graduate School of Engineering, Professor, 大学院・工学研究科, 教授 (50126950)

Co-Investigator(Kenkyū-buntansha) MURATA Yoshinori  Nagoya University, Graduate School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 (10144213)
YUKAWA Hiroshi  Nagoya University, Graduate School of Engineering, Assistant Professor, 大学院・工学研究科, 助手 (50293676)
中松 博英  京都大学, 化学研究所, 助手 (00150350)
Project Period (FY) 2002 – 2004
Project Status Completed (Fiscal Year 2004)
Budget Amount *help
¥39,390,000 (Direct Cost: ¥30,300,000、Indirect Cost: ¥9,090,000)
Fiscal Year 2004: ¥5,850,000 (Direct Cost: ¥4,500,000、Indirect Cost: ¥1,350,000)
Fiscal Year 2003: ¥8,970,000 (Direct Cost: ¥6,900,000、Indirect Cost: ¥2,070,000)
Fiscal Year 2002: ¥24,570,000 (Direct Cost: ¥18,900,000、Indirect Cost: ¥5,670,000)
Keywordschemical bond / electronic structure / molecular orbital method / electron density / metal compounds / oxides / covalent bond / ionic bond
Research Abstract

Knowledge of spatial electron density distribution, p(r), is so fundamental for the full understanding of the nature of the chemical bond between atoms in matter. For convenience, several methods have been proposed for analyzing p(r). For example, following the Mulliken population analysis method, overlap populations and orbital populations are calculated and used as a measure of chemical interactions between atoms. Such interactions may be also characterized by the Laplacian of the electron density, ▽^2 p(r). However, despite great efforts, there has been little information of the feature of p(r) common to every matter. Here, we show a universal relation between electron density minima, p_<min> and atomic or ionic radii, r_<min>, which was discovered from the first principles DV-Xα molecular orbital calculations of electronic structures in matter over 150 species, including gasses(H_2,O_2), water(H_2O), diamond(C), metals(Fe,Al), semi-conductors(Si,Ge), oxides(MgO,Al_2O_3,SiO_2,BaTiO_3), alkali halide crystals (NaCl,KCl), and metal compounds (TiC,ZrN). The universal relation was expressed as,
log[p_<min>/Z^3]=-5.29 log[1.01+0.285x 2(Z/n)r_<min>].
Here, Z is the atomic number of element and n is a principal quantum number. This relation provides us a clue to the understanding of the nature of chemical bond in matter in a fundamental manner.

Report

(4 results)
  • 2004 Annual Research Report   Final Research Report Summary
  • 2003 Annual Research Report
  • 2002 Annual Research Report
  • Research Products

    (12 results)

All 2005 2004 2003 Other

All Journal Article (10 results) Publications (2 results)

  • [Journal Article] Alloy Design Based on Molecular Orbital Method2005

    • Author(s)
      M.Morinaga, Y.Murata, H.Yukawa
    • Journal Title

      Materials Science Forum 475-479

      Pages: 3099-3102

    • NAID

      130005066806

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Characteristics of Electron Density Distributions in Metal Oxides2004

    • Author(s)
      M.Morinaga, M.Yoshino, A.Shimode, K.Okabayashi, H.Nakamatsu, R.Sekine
    • Journal Title

      Materials Science Forum 449-452

      Pages: 77-80

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Annual Research Report 2004 Final Research Report Summary
  • [Journal Article] A Universal Relation between Electron Density Minima and Ionic Radii in Ceramics2004

    • Author(s)
      M.Yoshino, M.Morinaga, A.Shimode, K.Okabayashi, H.Nakamatsu, R.Sekine
    • Journal Title

      Materials Transactions 45

      Pages: 1968-1972

    • NAID

      10013336120

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Annual Research Report 2004 Final Research Report Summary
  • [Journal Article] Modification of Local Electronic Structures Due to Phase Transition in Perovskite-Type Oxides SrBO_3(B=Zr,Ru,Hf)2004

    • Author(s)
      M.Yoshino, H.Yukawa, M.Morinaga
    • Journal Title

      Materials Transactions 45

      Pages: 2056-2061

    • NAID

      10013336476

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Modification of Local Electronic Structures Due to Phase Transition in Perovskite-Type Oxides, SrBO_3(B=Zr,Ru,Hf)2004

    • Author(s)
      M.Yoshino, H.Yukawa, M.Morinaga
    • Journal Title

      Materials Transactions 45

      Pages: 2056-2061

    • NAID

      10013336476

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Modification of Local Electronic Structures Due to Phase Transition in Perovskite-Type Oxides SrBO_3(B=Zr.Ru.Hf)2004

    • Author(s)
      M.Yoshino, H.Yukawa, M.Morinaga
    • Journal Title

      Materials Transactions 45

      Pages: 2056-2061

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Local Geometries and Energetics of Hydrogen in Acceptor-doped SrZrO_32003

    • Author(s)
      M.Yoshino, Yi Liu, K.Tatsumi, I.Tanaka, M.Morinaga, H.Adachi
    • Journal Title

      Solid State Ionics 162-163

      Pages: 127-133

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Local Electronic Structures of Hydrogen and Phase Stability of Vanadium Hydride, V_2H2003

    • Author(s)
      H.Yukawa, S.Ito, D.Yamashita, M.Morinaga
    • Journal Title

      Advances in Quantum Chemistry 42

      Pages: 263-273

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Nature of the Chemical Bond in Complex Hydrides, NiAlH_4,LiAlH_4,LiBH_4,and LiNH_2

    • Author(s)
      M.Yoshino, K.Komiya, Y.Takahashi, Y.Shinzato, H.Yukawa, M.Morinaga
    • Journal Title

      J.Alloys and Compounds (in press)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Nature of the Chemical Bond in Complex Hydrides, NiAlH_4,LiAlH_4,LiBH_4 and LiNH_2

    • Author(s)
      M.Yoshino, K.Komiya, Y.Takahashi, Y.Shinzato, H.Yukawa, M.Morinaga
    • Journal Title

      J.Alloys and Compounds (in press)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Publications] M.Morinaga, M.Yoshino, A.Shimode, K.Okabayashi, H.Nakamatsu, R.Sekine: "Characteristics of Electron Density Distributions in Metal Oxides"Mater.Sci.Forum. 449-452. 77-80 (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] M.Morinaga, M.Yoshino, A.Shimode, K.Okabayashi, H.Nakamatsu, R.Sekine: "A Universal Relation between Electron Density Minima and Ionic Radii in Ceramics"Mater.Trans.. (in press). (2004)

    • Related Report
      2003 Annual Research Report

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Published: 2002-04-01   Modified: 2016-04-21  

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