Aspherical and covalent bonding character of d electrons of molybdenum from synchrotron x-ray diffraction
説明
<jats:title>Abstract</jats:title> <jats:p>The occupancies and spatial distribution of electrons for 4<jats:italic>d</jats:italic>-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 Γ<jats:sub>12</jats:sub> 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 <jats:italic>d</jats:italic>-electrons in 4<jats:italic>d</jats:italic>-system.</jats:p>
収録刊行物
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- Journal of Physics Communications
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Journal of Physics Communications 3 (9), 095009-, 2019-09
IOP Publishing
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詳細情報 詳細情報について
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- CRID
- 1050846638691314560
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- NII論文ID
- 120007133089
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- ISSN
- 23996528
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- HANDLE
- 2241/00159303
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- 本文言語コード
- en
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- 資料種別
- journal article
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- データソース種別
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