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Structure factors and charge-density study of diamond at 800 K
http://hdl.handle.net/2241/00155431
http://hdl.handle.net/2241/0015543110035e25-3faf-4342-bfda-d16d3efd5ee7
名前 / ファイル | ライセンス | アクション |
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ActaCB_74-6 (1.2 MB)
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Item type | Journal Article(1) | |||||
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公開日 | 2019-05-14 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Structure factors and charge-density study of diamond at 800 K | |||||
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 | |||||
アクセス権 | ||||||
アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
著者 |
西堀, 英治
× 西堀, 英治× Deguchi, Yuka |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The structure factors of diamond were determined by synchrotron radiation X-ray powder diffraction at 800 K at sin θ/λ ≤ 2.2 Å−1 reciprocal resolution. The structure factors were estimated using six powder profiles measured on beamline BL02B2 at SPring-8 (Hyogo, Japan). A high reciprocal resolution at sin θ/λ ≤ 2.2 Å−1 was required to reveal the temperature dependence of the charge density, due to the high Debye temperature of θD = 1860 K of diamond. Wide 2θ angle data with the highest counting statistics are crucial for accurate data analysis. The periodic noise of every six-pixel step was observed in the highest counting statistics imaging plate (IP) data scanned by a BAS2500 IP scanner. It was found that the noise originated from the six-sided polygonal mirror in the scanner. The intensity fluctuation at every six-pixel step was also found in the Fourier series expansion of the powder profiles. The ratio of the maximum fluctuation was estimated as 0.4% by summing all six-pixel step data. The powder profiles were corrected by multiplying the ratios. The intensity fluctuation in the background region was reduced to less than 50% of the uncorrected data. The weak 888 Bragg reflection, with an intensity of 0.005% of that of the 111 Bragg reflection at 800 K, was readily observed in the corrected data. Finally, the structure factors determined at 800 K were successfully applied to a charge-density study by multipole modelling. The reliability factors and multipole parameters at 800 K are in agreement with those at 300 K. The differences in the charge density at the bond midpoint and ∇2ρ at the bond-critical point were less than 1% and 2%, respectively. | |||||
言語 | en | |||||
書誌情報 |
en : Acta crystallographica. Section B, Structural science, Crystal engineering and materials 巻 74, 号 6, p. 651-659, 発行日 2018-12 |
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ISSN | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 2052-5192 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA1209764X | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1107/S205252061801497X | |||||
権利 | ||||||
言語 | en | |||||
権利情報 | © 2018 International Union of Crystallography | |||||
出版タイプ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | International Union of Crystallography |