TY - JOUR
T1 - Energy density analysis of the chemical bond between atoms in perovskite-type hydrides
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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U2 - 10.1016/j.jallcom.2007.02.116
DO - 10.1016/j.jallcom.2007.02.116
M3 - Article
AN - SCOPUS:35148832239
VL - 446-447
SP - 96
EP - 100
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
ER -