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Tightly binding valence electron in aluminum observed through X-ray charge density study
http://hdl.handle.net/2241/00153560
0fa1258b-a18d-4750-a57f-237546622fae
名前 / ファイル | ライセンス | Actions | |
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item type | Journal Article(1) | |||||
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公開日 | 2018-10-16 | |||||
タイトル | ||||||
タイトル | Tightly binding valence electron in aluminum observed through X-ray charge density study | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
タイプ | journal article | |||||
著者 |
Sasaki, Tomoaki
× Sasaki, Tomoaki× Kasai, Hidetaka× Nishibori, Eiji |
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著者別名 |
笠井, 秀隆
× 笠井, 秀隆× 西堀, 英治 |
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抄録 | ||||||
内容記述 | Accurate and high reciprocal resolution experimental structure factors of aluminum were determined from a synchrotron powder X-ray diffraction data measured at 30 K with sin θ/λ < 2.31 Å−1. The structure factors have small deviations from independent atom model in sin θ/λ < 0.83 Å−1. Theoretical structure factors were prepared using density functional theoretical calculations by full potential linearized augmented plane wave method. The deviation between experimental and theoretical data was also observed at around sin θ/λ ≈ 0.4 Å−1. The charge density was determined by an extended Hansen-Coppens multipole modeling using experimental and theoretical structure factors. Charge density maxima at tetrahedral site were observed in both experimental and theoretical deformation density. The charge-density difference peaks indicating directional bonding formation were observed in the difference density between experiment and theory. The present study reveals tight binding like character of valence electron of aluminum. The fact will provide a crucial information for development of high-performance aluminum alloy. | |||||
書誌情報 |
en : Scientific Reports 巻 8, p. 11964, 発行日 2018-08 |
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ISSN | ||||||
収録物識別子 | 2045-2322 | |||||
PubMed番号 | ||||||
関連識別子 | ||||||
関連識別子 | 30097629 | |||||
DOI | ||||||
関連識別子 | ||||||
関連識別子 | 10.1038/s41598-018-30470-1 | |||||
権利 | ||||||
権利情報 | © The Author(s) 2018 | |||||
権利 | ||||||
権利情報 | This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Cre- ative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not per- mitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ | |||||
著者版フラグ | ||||||
値 | publisher | |||||
出版者 | ||||||
出版者 | Nature Publishing Group |