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Accurate Structure Analysis using multiple synchrotron radiation diffraction data.

Research Project

Project/Area Number 20360006
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Applied materials science/Crystal engineering
Research InstitutionNagoya 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 *help
¥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.

Report

(4 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (19 results)

All 2010 2009 2008 Other

All Journal Article (8 results) (of which Peer Reviewed: 8 results) Presentation (8 results) Book (2 results) Remarks (1 results)

  • [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

    • Related Report
      2010 Final Research Report
    • 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

    • Related Report
      2010 Final Research Report
    • 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

    • Related Report
      2010 Annual Research Report
    • 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

    • Related Report
      2010 Annual Research Report
    • 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

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Single-Component Molecular Conductor[Pt(tmdt)_2](tmdt=trimethylene tetrathiafulvalenedithiolate)-An Advanced Molecular Metal Exhibiting High Metallicity2009

    • 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

    • Related Report
      2009 Annual Research Report
    • 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

    • Related Report
      2008 Annual Research Report
    • 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

    • Related Report
      2008 Annual Research Report
    • 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
    • Related Report
      2010 Annual Research Report
  • [Presentation] Accurate Powder Structural Study of Pharmaceuticals Using Maximum Entropy Method2010

    • 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
    • Related Report
      2009 Annual Research Report
  • [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)
    • Related Report
      2010 Final Research Report
  • [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)
    • Related Report
      2010 Final Research Report
  • [Presentation] Ultra-high Resolution Charge Density Study from Powder Diffraction Data2010

    • Author(s)
      Eiji Nishibori
    • Organizer
      Gordon Research Conference 2010
    • Place of Presentation
      Massachusetts, USA
    • Related Report
      2010 Annual Research Report
  • [Presentation] Charge density study from high resolution powder diffraction data2009

    • 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
    • Related Report
      2009 Annual Research Report
  • [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
    • Related Report
      2010 Final Research Report
  • [Presentation] structure Determination of Molecular Materials from Synchrotron X-Ray Powder Diffraction Data2008

    • 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
    • Related Report
      2008 Annual Research Report
  • [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
    • Related Report
      2010 Final Research Report
  • [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
    • Related Report
      2008 Annual Research Report
  • [Remarks] ホームページ等

    • URL

      http://www.mcr.nuap.nagoya-u.ac.jp

    • Related Report
      2010 Final Research Report

URL: 

Published: 2008-04-01   Modified: 2016-04-21  

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