Energy expression of the chemical bond between atoms in metal oxides

Yoshifumi Shinzato, Yuki Saito, Masahito Yoshino, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba, Hiromi Nakai

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    The chemical bond between atoms in metal oxides is expressed in an energy scale. Total energy is partitioned into the atomic energy densities of constituent elements in the metal oxide, using energy density analysis. The atomization energies, ΔEM for metal atom and ΔE O for O atom, are then evaluated by subtracting the atomic energy densities from the energy of the isolated neutral atom, M and O, respectively. In this study, a ΔEO vs. ΔEM diagram called atomization energy diagram is first proposed and used for the understanding of the nature of chemical bond in various metal oxides. Both ΔEM and ΔEO values reflect the average structure as well as the local structure. For example their values vary depending on the vertex, edge or face sharing of MO6 octahedron, and also change with the overall density of binary metal oxides. For perovskite-type oxides it is shown that the ΔEO value tends to increase by the phase transition from cubic to tetragonal phase, regardless of the tilting-type or the 〈1 0 0〉 displacement-type transition. The bond formation in spinel-type oxides is also understood with the aid of the atomization energies. The present approach based on the atomization energy concept will provide us a new clue to the design of metal oxides.

    Original languageEnglish
    Pages (from-to)853-861
    Number of pages9
    JournalJournal of Physics and Chemistry of Solids
    Volume72
    Issue number7
    DOIs
    Publication statusPublished - 2011 Jul

    Fingerprint

    Chemical bonds
    chemical bonds
    Oxides
    metal oxides
    Metals
    Atoms
    atomizing
    Atomization
    atoms
    flux density
    nuclear energy
    energy
    Nuclear energy
    diagrams
    oxides
    neutral atoms
    Chemical elements
    Perovskite
    spinel
    apexes

    Keywords

    • A. Oxides
    • C. Ab initio calculations
    • D. Electronic structure

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Chemistry(all)
    • Materials Science(all)

    Cite this

    Energy expression of the chemical bond between atoms in metal oxides. / Shinzato, Yoshifumi; Saito, Yuki; Yoshino, Masahito; Yukawa, Hiroshi; Morinaga, Masahiko; Baba, Takeshi; Nakai, Hiromi.

    In: Journal of Physics and Chemistry of Solids, Vol. 72, No. 7, 07.2011, p. 853-861.

    Research output: Contribution to journalArticle

    Shinzato, Yoshifumi ; Saito, Yuki ; Yoshino, Masahito ; Yukawa, Hiroshi ; Morinaga, Masahiko ; Baba, Takeshi ; Nakai, Hiromi. / Energy expression of the chemical bond between atoms in metal oxides. In: Journal of Physics and Chemistry of Solids. 2011 ; Vol. 72, No. 7. pp. 853-861.
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