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Accurate structure analyses of fullerene compounds by the Maximum Entropy Method

Research Project

Project/Area Number 08405003
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Applied materials science/Crystal engineering
Research InstitutionNagoya University

Principal Investigator

SAKATA Makoto  Nagoya University, School Engineering, Professor, 工学研究科, 教授 (40135306)

Co-Investigator(Kenkyū-buntansha) NISHIBORI Eiji  School Engineering, Research Associate, 工学研究科, 助手 (10293672)
TAKATA Masaki  School Engineering, Associate, 工学研究科, 助教授 (60197100)
SHINOHARA Hisanori  Faculty Science, Professor, 理学研究科, 教授 (50132725)
Project Period (FY) 1996 – 1999
Project Status Completed (Fiscal Year 1999)
Budget Amount *help
¥43,100,000 (Direct Cost: ¥43,100,000)
Fiscal Year 1999: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 1998: ¥7,800,000 (Direct Cost: ¥7,800,000)
Fiscal Year 1997: ¥6,500,000 (Direct Cost: ¥6,500,000)
Fiscal Year 1996: ¥27,800,000 (Direct Cost: ¥27,800,000)
Keywordsendohedral metallo-fullerene / Sc@CィイD282ィエD2 / ScィイD22ィエD2@CィイD284ィエD2 / Maximum Entropy Method / charge density / alkalidope fullerene / fullerene / accurate structure / Sc@C82 / La@C82 / マキシマムエントロピー法 / 粉末回折 / Y@C_<82> / Sc_2@C_<84> / マキシマムエントロビ-法 / Y@C82 / Sc2@C84
Research Abstract

There are three aims of this study. They are 1) to establish the accurate structure analytical method for fullerene compounds, 2) to find out the accurate structure of endohedral metallo-fullerene compounds at electron level and 3) to have better understanding of the relationships between superconductivity of alkalidope fullerene compounds and their structural characteristic. First of all, it was found out that the combination of Rietveld refinements and the Maximum Entropy Method (RietveldMEM) was a very powerful method to determine accurate charge density distribution of fullerene compounds. For example, it can allow flexibility of structural varieties sometimes occurred in fullerene compounds ; such as hemispherical distribution of a single atom. By using RietveldMEM, accurate electron density distributions were obtained for Sc@CィイD282ィエD2, ScィイD22ィエD2@CィイD284ィエD2, ScィイD23ィエD2@CィイD282ィエD2 and some others. The most surprising result was that encapsulated three Sc atoms formed triangular cluster in ScィイD23ィエD2@CィイD282ィエD2. For alkalidope fullerene, it was found out that there was clear relationship between charge transfer and transition temperature to superconductors, Tc, that is as charge transfer to fullerene cage increased, Tc increased.

Report

(5 results)
  • 1999 Annual Research Report   Final Research Report Summary
  • 1998 Annual Research Report
  • 1997 Annual Research Report
  • 1996 Annual Research Report
  • Research Products

    (36 results)

All Other

All Publications (36 results)

  • [Publications] M. Takata他: "The MEM Charge Density Study of Rb_2CsC_<60>, K_2RbC_<60>, And Li_2CsC_<60> by Synchrotron Radiation Powder Method"Jpn. J. Appl. Phys.. 38. 122-125 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M. Takata他: "Direct Observation of Orbita 1Orderin Manganites by MEM Charge-Density Study"J. Phys. Soc. Jpn.. 68・7. 2190-2193 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M. Kanada他: "High Pressure Neutron and X-Ray Studies on the Mott Transition of BaCoS_2"J. Phys. Chemistry Sol.. 60・8-9. 1181-1183 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] E. Nishibori他: "Charge Densities and Chemical Bonding of CaSi_2"Jpn. J. Appl. Phys.. 38・1. 504-507 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] T. Ikeda他: "Election and Nuclear Densities of a Pyrochllre, Y_2Sn_2O_7 Studied by the Maximum Entropy Method"Jpn. J. Appl. Phys.. 38・1. 93-96 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M. Fujimori他: "Peculiar Covalent Bonds in α-Rhombohedral Boron"Phys. Rev. Lett.. 82・22. 4452-4455 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M. Takata, N. Machida, E. Nishibori, B. Umeda, M. Sakata, K. Tanigaki, M. Kosaka, I. Hirosawa, and J. Mizuki: "The MEM Charge Density Study of RbィイD22ィエD2CsCィイD260ィエD2, KィイD22ィエD2RbCィイD260ィエD2, and LiィイD22ィエD2CsCィイD260ィエD2 by Synchrotron Radiation Powder Method"Jpn. J. Appl. Phys.. Vol. 38-1. 122-125 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M. Takata, E. Nishibori, K. Kato, S. Sakata and Y. Moritomo: "Direct Observation of Orbital Order in Manganites by MEM Charge-Density Study"J. Phys. Soc. Jpn.. Vol. 68,7. 2190-2193 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M. Kanada, H. Harashina, H. Sakaki, K. Kodama, M. Sato, K. Sakurai, M. Nishi, E. Nishibori, M. Sakata, M. Takata and T. Adachi: "High Pressure Neutron and X-Ray Studies on the Mott Transition of BaCoSィイD22ィエD2"J. Phys. Chem.. Vol. 60 No. 8-9. 1181-1183 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] E. Nishibori, D. Saso, M. Takata, M. Sakata and M. Imai: "Charge Densities and Chemical BONding of CaSiィイD22ィエD2"Jpn. J. Appl. Phys.. Vol. 38-1. 504-507 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] T. Ikeda, M. Sakata, M. Takata, B. J. Kennedy, D. J. Cookson and C. J. Howard: "Electron and Nuclear Densities of a Pyrochlore, YィイD22ィエD2SnィイD22ィエD2OィイD27ィエD2 Studied by the Maximum Entropy Method"Jpn. J. Appl. Phys.. Vol. 38-1. 93-95 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M. Fujimori, T. Nakata, T. Nakayama, E. Nishibori, K. Kimura, M. Takata and M. Sakata: "Peculiar Covalent Bonds in α-Rhombohedral Boron"Phys. Rev. Lett.. Vol. 82, No. 22. 4452-4455 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1999 Final Research Report Summary
  • [Publications] M. Takata 他: "The MEM Charge Density Study of Rb_2CsC_<60>,K_2RbC_<60>,And Li_2CsC_<60> by Synchrotron Radiation Powder Method."Jpn. J. Appl. Phys.. 38. 122-125 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Takata, 他: "Direct Observation of Orbital Orderin Manganites by MEM Chage-Density Study"J. Phys. Soc. Jpn.. 68・7. 2190-2193 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Kanada, 他: "High Pressure Neutron and X-Ray Studies on the Mott Transition of BaCoS_2."J. Phys. Chemistry Sol... 60・8-9. 1181-1183 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] E. Nishibori, 他: "Charge Densities and Chemical Bonding of CaSi_2"Jpn. J. Appl. Phys.. 38・1. 504-507 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] T. Ikeda, 他: "Electron and Nuclear Densities of Pyrochlore,Y_2Sn_2O_7 Studied by Maximum Entropy Method"Jpn. J. Appl. Phys.. 38・1. 93-96 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M. Fujimori, 他: "Peculiar Covalent Bonds in α-Rhombohedral Boron."Phys. Rev. Lett.. 82.22. 4452-4455 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] M.Sakata 他: "Nature of the Hydrogen Bond in Teragonal KDP(KH2PO4)Observed by Maximum Entropy Method" J.Phys.Soc Jpn,. 67. 4124-4127 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] H.Shinohara 他: "Determination of the Cage Structure of Sc@C82 by Synchrotron Powder Diffraction" Chem.Phys.Lett.298. 79-84 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.Takata 他: "Structure of Endohedral DimetallofullereneSc2@C84" Phys.Rev.Lett.78. 3330-3333 (1997)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.Takata 他: "X-Ray Structural Study of Di-metallofullerene Sc2@C84 by Maximum Entropy Method." Meeting of The Electrochemical Society Proceedings. 97-14. 4-9 (1997)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.Sakata 他: "Charge Density of Hexagonal Boron Nitride Using Synchrotron Radiation Powder Data by Maximum Entropy Method." J.Phys.Chem.Solids.58. 177-183 (1997)

    • Related Report
      1998 Annual Research Report
  • [Publications] 高田 昌樹 他: "メタロフラレーンY@C82" 日本結晶学会誌. 38. 244-248 (1996)

    • Related Report
      1998 Annual Research Report
  • [Publications] M.Takata 他: "Structure of Endohedral Dimetallofullerene Sc_2@C_<84>" Physical Review Letters. VOL78,. 3330-3333 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Takata 他: "X-Ray Structural Study of Di-metallofullerene Sc_2@C_<84>,by Maximum Entropy Method" Proceedings of 191 st Meeting of The Electrochemical Society,Inc. Montoreaal,Canada,May. 4-9 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Sakata 他: "Charge Density of Hexagonal Boron Nitride Using Synchrotron Radiation Powder Data by Maximum Entropy." J.Phys.Chem Solids. Vol.58,. 177-183 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] H.Sasaki 他: "Structural Studies on the Phase Transition of La_3Ni_2O_<6.92>" Reprinted from Journal of the Physical Society of Japan. Vol.66,6. 1693-1697 (1997)

    • Related Report
      1997 Annual Research Report
  • [Publications] H.Shinohara 他: "Metallofullerene; Their Formation and Characterization" Materials Science Forum,. Vol.232. 207-232 (1996)

    • Related Report
      1997 Annual Research Report
  • [Publications] 高田 昌樹 他: "メタロフラーレンY@C_<82>" 日本結晶学会誌. 38. 224-248 (1996)

    • Related Report
      1997 Annual Research Report
  • [Publications] M.Takata 他:"The Influence of the Completeness of the Data Set on the Charge Density Obtained with the Maximum-Entropy Method,A Re-examination of the Electron-Density Distribution in Si." Acta Cryst.A52,. 287-290 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] H.Shinohara他: "SynchrotronX-ray Diffraction and 13C-NMR Studies on the Isolated Y@C_<82> and Sc_2Y@C_8 Metallofullerenes." “FULLERENES" Recent Advances inthe Chemiusutry and Physics of Fullerenes and Related Materials,Eds,K,M,Kadish & The Electrochemical Society,. VOl.3,(in press). (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] M.Sakata他: "The Principle of the Maximum Entropy Method." HIgh Pressure Research,. Vol.14,. 327-333 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] M.Takata他: "Direct Observation of Pr-CuO_2 Hybridization in PrBa_2Cu_3O_<7-8> by the MEM Charge Density Study." Physica C,. 263,. 340-343 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] M.Takata他: "The Endohedral Nature of the Metallofullerene Y@C_<82>." “Fullerenes and Fullerene Nanostructures" World Scientific. 155-160 (1996)

    • Related Report
      1996 Annual Research Report
  • [Publications] 高田昌樹 他: "メタロフラーレンY@C_<82>" 日本結晶学会誌. 38. 224-248 (1996)

    • Related Report
      1996 Annual Research Report

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Published: 1996-04-01   Modified: 2016-04-21  

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