TY - JOUR
T1 - A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons
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 their supercomputers. This study was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology of Japan, 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 of Japan. One of the authors (Y.S.) was supported by Research Fellowship of the JSPS for Young Scientists.
PY - 2007/12
Y1 - 2007/12
N2 - Total energy calculation is common in the field of materials science. However, in view of design for hydrogen storage materials, information is still limited about the role of each constituent element in them. In this paper, a unified approach based on the atomization energy concept is proposed for understanding the chemical bond in hydrides without using the standard concept of covalent and ionic bonds. The atomization energies, ΔEH for the hydrogen atom and ΔEM for the metal atom in each hydride, are evaluated using the energy density analysis of the total energy, and an ΔEH vs. ΔEM diagram is constructed. All the hydrides, including complex hydrides and metal hydrides, can be located on this diagram, although there are significant differences in the nature of the chemical bond among them. Also, for hydrocarbons, CmHn, the atomization energy for carbon, ΔEC, increases linearly with the ratio of carbon number to hydrogen number, m/n, while keeping ΔEH constant.
AB - Total energy calculation is common in the field of materials science. However, in view of design for hydrogen storage materials, information is still limited about the role of each constituent element in them. In this paper, a unified approach based on the atomization energy concept is proposed for understanding the chemical bond in hydrides without using the standard concept of covalent and ionic bonds. The atomization energies, ΔEH for the hydrogen atom and ΔEM for the metal atom in each hydride, are evaluated using the energy density analysis of the total energy, and an ΔEH vs. ΔEM diagram is constructed. All the hydrides, including complex hydrides and metal hydrides, can be located on this diagram, although there are significant differences in the nature of the chemical bond among them. Also, for hydrocarbons, CmHn, the atomization energy for carbon, ΔEC, increases linearly with the ratio of carbon number to hydrogen number, m/n, while keeping ΔEH constant.
KW - Ab-initio electron theory
KW - Analytical methods
KW - Hydride
KW - Hydrogen storage
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U2 - 10.1016/j.actamat.2007.08.026
DO - 10.1016/j.actamat.2007.08.026
M3 - Article
AN - SCOPUS:35748955488
SN - 1359-6454
VL - 55
SP - 6673
EP - 6680
JO - Acta Materialia
JF - Acta Materialia
IS - 20
ER -