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Aspherical and covalent bonding character of d electrons of molybdenum from synchrotron x-ray diffraction
http://hdl.handle.net/2241/00159303
http://hdl.handle.net/2241/0015930304b9d040-7123-4b0a-95a4-0f16b93ca196
名前 / ファイル | ライセンス | アクション |
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JPC_3-9-095009 (767.4 kB)
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Item type | Journal Article(1) | |||||
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公開日 | 2020-01-14 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Aspherical and covalent bonding character of d electrons of molybdenum from synchrotron x-ray diffraction | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源 | http://purl.org/coar/resource_type/c_6501 | |||||
タイプ | journal article | |||||
著者 |
笠井, 秀隆
× 笠井, 秀隆× 西堀, 英治× Sasaki, Tomoaki |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | 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. | |||||
書誌情報 |
en : Journal of Physics Communications 巻 3, 号 9, p. 095009, 発行日 2019-09 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 2399-6528 | |||||
DOI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1088/2399-6528/ab41c9 | |||||
権利 | ||||||
権利情報 | 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. | |||||
著者版フラグ | ||||||
値 | publisher | |||||
出版者 | ||||||
出版者 | IOP Publishing |