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

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

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)96-100
Number of pages5
JournalJournal of Alloys and Compounds
Volume446-447
DOIs
Publication statusPublished - 2007 Oct 31

Keywords

  • Atomization energy
  • Chemical bond
  • Energy density analysis
  • Perovskite-type hydrides
  • Perovskite-type oxides

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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