2024-03-28T12:27:25Z
https://tsukuba.repo.nii.ac.jp/oai
oai:tsukuba.repo.nii.ac.jp:00053887
2022-04-27T09:28:01Z
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Aspherical and covalent bonding character of d electrons of molybdenum from synchrotron x-ray diffraction
笠井, 秀隆
カサイ, ヒデタカ
KASAI, Hidetaka
西堀, 英治
ニシボリ, エイジ
NISHIBORI, Eiji
Sasaki, Tomoaki
Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
The occupancies and spatial distribution of electrons for 4d-orbitals in pure molybdenum have been experimentally determined by a charge density study from synchrotron radiation x-ray powder diffraction. There are valence charge density maxima in interatomic positions indicating bond formation. The electron deficiencies of Γ12 orbitals were visualized in the observed static deformation density. An electron deficiency of ~0.5 was observed from the orbital population analysis through multipole refinement. The occupancies and spatial distribution have also been calculated by a density functional theoretical calculation using WIEN2k packages for comparison. The observed features agree well with the theoretical study. In addition, the observed charge density has more covalent bonding character than the theoretical one. The present study confirms that a state-of-the-art x-ray charge density study can reveal the spatial structure of d-electrons in 4d-system.
IOP Publishing
2019-09
eng
journal article
http://hdl.handle.net/2241/00159303
https://tsukuba.repo.nii.ac.jp/records/53887
10.1088/2399-6528/ab41c9
2399-6528
Journal of Physics Communications
3
9
095009
https://tsukuba.repo.nii.ac.jp/record/53887/files/JPC_3-9-095009.pdf
application/pdf
767.4 kB
2020-01-14