Energy density analysis of the chemical bond between atoms in perovskite-type hydrides

Yoshifumi Shinzato, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba, Hiromi Nakai

    研究成果: Article

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    Atomization energy diagram is proposed for analyzing the chemical bond in the perovskite-type hydrides such as M1MgH3 (M1 = Na, K, Rb), RbCaH3, CaNiH3 and SrPdH3. The atomization energies of hydrogen and metal atoms in the hydrides are evaluated theoretically by the energy density analysis (EDA) of the total energy, and used for the construction of the atomization energy diagram. Every hydride can be located in such an energy diagram, although there are differences in the nature of the chemical bond among the hydrides. When the hydrides have a resemblance in the chemical bond, their locations are close to each other in the diagram. The role of constituent elements in the hydride is understood well with the aid of this diagram. For comparison, the atomization energy diagram is shown for the perovskite-type oxides.

    元の言語English
    ページ(範囲)96-100
    ページ数5
    ジャーナルJournal of Alloys and Compounds
    446-447
    DOI
    出版物ステータスPublished - 2007 10 31

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    ASJC Scopus subject areas

    • Metals and Alloys

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