Accurate Structure Analysis using multiple synchrotron radiation diffraction data.

• Project/Area Number: 20360006
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Applied materials science/Crystal engineering
• Research Institution: Nagoya University
• Principal Investigator: NISHIBORI Eiji Nagoya University, 工学研究科, 准教授 (10293672)
• Co-Investigator(Kenkyū-buntansha): AOYAGI Shinobu 名古屋大学, 大学院・工学研究科, 助教 (40360838)
• Project Period (FY): 2008 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥17,420,000 (Direct Cost: ¥13,400,000、Indirect Cost: ¥4,020,000); Fiscal Year 2010: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000); Fiscal Year 2009: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000); Fiscal Year 2008: ¥11,310,000 (Direct Cost: ¥8,700,000、Indirect Cost: ¥2,610,000)
• Keywords: 放射光 / X線回折 / 計算科学 / マルチデータ / 粉末回折 / 単結晶回折 / 遺伝的アルゴリズム / マキシマムエントロピー法

Research Abstract

In this study, we developed the method of diffraction data analysis using multiple dataset for determination of detailed structure such as disordered status. The structure of Li endohedral C_<60> fullerene, an anharmonic thermal vibration and hybridized orbital of the diamond, and the bonding nature of CoSb_3 thermoelectics have been experimentally determined by a combination of single crystal and powder crystal diffraction and multi powder data analysis.

Research Products

• [Journal Article] A layered ionic crystal of polar Li@C_<60> superatoms. (2010)
  • Author(s): Aoyagi S, Nishibori E, Sawa H, Sugimoto K, Takata M, Miyata Y, Kitaura R, Shinohara H, Okada H, Sakai T, Ono Y, Kawachi K, Yokoo K, Ono S, Omote K, Kasama Y, Ishikawa S, Komuro T, Tobita H.
  • Journal Title: Nature Chemistry 2 Pages: 678-683
  • Peer Reviewed
• [Journal Article] Multipole electron-density modelling of synchrotron powder diffraction data : the case of diamond. (2010)
  • Author(s): H.Svendsen, J.Overgaard, R.Busselez, B.Arnaud, P.Rabiller, A.Kurita, E.Nishibori, M.Sakata, M.Takata, B.B.Iversena.
  • Journal Title: Acta Cryst. A66 Pages: 458-469
  • Peer Reviewed
• [Journal Article] Multipole electron-density modelling of synchrotron powder diffraction data : the case of diamond. (2010)
  • Author(s): H Svendsen, J Overgaard, R Busselez, B Arnaud, P Rabiller, A Kurita, E Nishibori, M Sakata, M Takata, BB Iversena.
  • Journal Title: Acta Crystallographica.Set A. Volume: 66 Pages: 458-469
  • Peer Reviewed
• [Journal Article] Single-Component Molecular Conductor [Cu(tmdt)2] Containing an Antiferromagnetic Heisenberg Chain. (2010)
  • Author(s): Zhou BA, Yajima H, Kobayashi A, Okano Y, Tanaka H, Kumashiro T, Nishibori E, Sawa H, Kobayashi H
  • Journal Title: Inorganic Chemistry Volume: 49 Pages: 6740-6747
  • Peer Reviewed
• [Journal Article] 放射光を用いた精密電子密度解析の現状と実際 (2009)
  • Author(s): 西堀英治, 澤博
  • Journal Title: 固体物理 44 Pages: 751-766
  • Peer Reviewed
• [Journal Article] Single-Component Molecular Conductor[Pt(tmdt)_2](tmdt=trimethylene tetrathiafulvalenedithiolate)-An Advanced Molecular Metal Exhibiting High Metallicity (2009)
  • Author(s): Zhou, B., Kobayashi, A., Okano, Y., Nakashima, T., Aoyagi, S., Nishibori, E., Sakata, M., Tokumoto, M., Kobayashi, H.
  • Journal Title: Advanced Materials 21 Pages: 3596-3600
  • Peer Reviewed
• [Journal Article] In situ observation of eutectoid reaction forming a PbTe-Sb_2Te_3 thermoelectric nanocomposite by synchrotron x-ray diffraction. (2009)
  • Author(s): Teruyuki Ikeda, Eric S. Toberer, Vilupanur A. Ravi, G. Jeffrey Snyder^*, Shinobu Aoyagi, Eiji Nishibori, Makoto Sakata.
  • Journal Title: Scripta Materialia 60 Pages: 321-324
  • Peer Reviewed
• [Journal Article] Charge density distribution of KMnF_3 under high pressure. (2008)
  • Author(s): S. Aoyagi^*, S. Toda, E. Nishibori, Y. Kuroiwa, Y. Ohishi, M. Takata, M. Sakata.
  • Journal Title: Physical Review B. 78
  • Peer Reviewed
• [Presentation] 粉末試料からの低分子X線構造解析創薬をターゲットとした解析手法開発 (2010)
  • Author(s): 西堀英治
  • Organizer: 第312回CBI学会研究講演会
  • Place of Presentation: TDBホール 東京都中央区
  • Year and Date: 2010-11-04
• [Presentation] Accurate Powder Structural Study of Pharmaceuticals Using Maximum Entropy Method (2010)
  • Author(s): Eiji Nishibori
  • Organizer: The 9th Pharmaceutical Powder X-ray Diffraction Symposium
  • Place of Presentation: Hilton Head Island, South Carolina, USA
  • Year and Date: 2010-02-23
• [Presentation] Ultra-high Resolution Charge Density Study from Powder Diffraction Data. (2010)
  • Author(s): 西堀英治
  • Organizer: Gordon Research Conference 2010 on Electron Distributions and Chemical Bonding
  • Place of Presentation: Mount Holyoke College, Massachusetts, USA.(Invited talk)
• [Presentation] ccurate Powder Structural Study of Pharmaceuticals Using Maximum Entropy Method. (2010)
  • Author(s): 西堀英治
  • Organizer: The 9th Pharmaceutical Powder X-ray Diffraction Symposium
  • Place of Presentation: Hilton Head Island, South Carolina, USA.(Invited talk)
• [Presentation] Ultra-high Resolution Charge Density Study from Powder Diffraction Data (2010)
  • Author(s): Eiji Nishibori
  • Organizer: Gordon Research Conference 2010
  • Place of Presentation: Massachusetts, USA
• [Presentation] Charge density study from high resolution powder diffraction data (2009)
  • Author(s): Eiji Nishibori, Shinobu Aoyagi, Hiroshi Sawa
  • Organizer: Joint Conference of the Asian Crystallographic Association & Chinese Crystallography Society
  • Place of Presentation: Beijing, Chaina
  • Year and Date: 2009-10-24
• [Presentation] 遺伝的アルゴリズムによる放射光X線回折データを用いた未知構造決定 (2009)
  • Author(s): 西堀英治
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学/日本、(シンポジウム)(依頼講演)
  • Year and Date: 2009-03-07
• [Presentation] structure Determination of Molecular Materials from Synchrotron X-Ray Powder Diffraction Data (2008)
  • Author(s): Nishibori E
  • Organizer: The 21st IUCr Satellite Meeting "Molecular Crystals Exhibiting Exotic Functions"
  • Place of Presentation: Osaka
  • Year and Date: 2008-08-22
• [Book] 熱電変換技術ハンドブック(2章、2節、2.亜鉛アンチモン化合物、2.1結晶構造)(梶川武信監修)(分担執筆) (2008)
  • Author(s): 西堀英治
  • Publisher: 株式会社エヌティーエス
• [Book] 熱電変換技術ハンドブック、梶川武信監修、(2章、2節、2. 亜鉛アンチモン化合物、2.1 結晶構造pp46-52を分担執筆 (2008)
  • Author(s): 西堀英治
  • Total Pages: 675
  • Publisher: 株式会社ェヌティーェス
• [Remarks] ホームページ等
  • URL: http://www.mcr.nuap.nagoya-u.ac.jp