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
N1 - Funding Information:
The authors would like to express sincere thanks to the staff of the Computer Center, Institute for Molecular Science, Okazaki National Institute for the use of super-computers. This study was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology of Japan, and by the Japan Society for the Promotion of Science, and also by the 21st Century COE program “Nature-Guided Materials Processing” of the Ministry of Education, Culture, Sports, Science and Technology.
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 the Less-Common Metals
JF - Journal of the Less-Common Metals
SN - 0925-8388
ER -