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

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

doi:10.1016/j.jallcom.2007.02.116

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 journal › Article

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 language	English
Pages (from-to)	96-100
Number of pages	5
Journal	Journal of Alloys and Compounds
Volume	446-447
DOIs	https://doi.org/10.1016/j.jallcom.2007.02.116
Publication status	Published - 2007 Oct 31

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Keywords

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

ASJC Scopus subject areas

Metals and Alloys

Cite this

Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T., & Nakai, H. (2007). Energy density analysis of the chemical bond between atoms in perovskite-type hydrides. Journal of Alloys and Compounds, 446-447, 96-100. https://doi.org/10.1016/j.jallcom.2007.02.116

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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.",

keywords = "Atomization energy, Chemical bond, Energy density analysis, Perovskite-type hydrides, Perovskite-type oxides",

author = "Yoshifumi Shinzato and Hiroshi Yukawa and Masahiko Morinaga and Takeshi Baba and Hiromi Nakai",

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AU - Shinzato, Yoshifumi

AU - Yukawa, Hiroshi

AU - Morinaga, Masahiko

AU - Baba, Takeshi

AU - Nakai, Hiromi

PY - 2007/10/31

Y1 - 2007/10/31

N2 - 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.

AB - 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.

KW - Atomization energy

KW - Chemical bond

KW - Energy density analysis

KW - Perovskite-type hydrides

KW - Perovskite-type oxides

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10.1016/j.jallcom.2007.02.116