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Theoretical investigaiton for the generation of the properties by the control of spin and geometry of a small number atom containing cluster materials

Research Project

Project/Area Number 23350064
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Functional materials chemistry
Research InstitutionOsaka University

Principal Investigator

OKUMURA Mitsutaka  大阪大学, 理学(系)研究科(研究院), 教授 (40356712)

Co-Investigator(Kenkyū-buntansha) KAWAKAMI Takashi  大阪大学, 大学院・理学研究科, 助教 (30321748)
KITAGAWA Yasutaka  大阪大学, 大学院・理学研究科, 助教 (60362612)
YAMANAKA Syuusuke  大阪大学, 大学院・理学研究科, 助教 (10324865)
NAGAO Hidemi  金沢大学, 大学院・自然科学研究科, 助教 (30291892)
Project Period (FY) 2011-11-18 – 2014-03-31
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2012: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Keywords擬縮重多電子系 / コロイド・超微粒子 / 金属錯体 / 磁性 / 伝導性 / 光物性 / 量子化学計算 / ナノ材料 / 理論計算 / サブナノクラスター / 光特性 / 磁気特性 / 化学反応性
Research Abstract

Sub nano and nano scale molecules and cluster containing complexes were investigated theoretically in order to examine the origin of the unique properties, such as magnetism related to ZFS, catalysis, conductivity and optical property. A small number of metal atom. Consequently,we found the following theoretical fruits, such as the importance of the charge polarization in mixed precious metal clusters in catalysis, the reproduction of the optical properties and the working hypothesis of the generation of the highly efficient optical property for the cluster containing complexes and the importance of the less bulky substituent for the conductive organic materials.

Report

(4 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • Research Products

    (57 results)

All 2014 2013 2012 2011 Other

All Journal Article (19 results) (of which Peer Reviewed: 15 results) Presentation (34 results) (of which Invited: 4 results) Book (4 results)

  • [Journal Article] Preparation of Ag-core/Au-shell bimetallic nanoparticles from physical mixtures of Au clusters and Ag ions under dark conditions and their catalytic activity for aerobic glucose oxidation2014

    • Author(s)
      H. Zhang
    • Journal Title

      Journal of Alloys and Compounds

      Volume: 586 Pages: 462-468

    • DOI

      10.1016/j.jallcom.2013.10.048

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A quantum chemical study on polymerization catalysts for polyesters: Catalytic performance of chelated complexes of titanium2014

    • Author(s)
      I. Shigemoto
    • Journal Title

      Polymer

      Volume: 54 Issue: 13 Pages: 3297-3305

    • DOI

      10.1016/j.polymer.2013.04.040

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of water molecules around GTP in Hras-GTP complex and GDP in Hras-GDP complex by molecular dynamics simulations2014

    • Author(s)
      T. Miyakawa
    • Journal Title

      MOLECULAR PHYSICS

      Volume: 112 Issue: 3-4 Pages: 526-532

    • DOI

      10.1080/00268976.2013.852697

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems2013

    • Author(s)
      Y. Kitagawa, N. Yasuda, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
    • Journal Title

      Int. J. Quant. Chem

      Volume: 113 Issue: 3 Pages: 290-295

    • DOI

      10.1002/qua.24018

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen2013

    • Author(s)
      K. Tada, K. Sakata, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
    • Journal Title

      Chem. Phys. Lett.

      Volume: 579 Pages: 94-99

    • DOI

      10.1016/j.cplett.2013.06.023

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl2013

    • Author(s)
      K. Tada, K. Sakata, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
    • Journal Title

      Mol. Phys.

      Volume: 112 Issue: 3-4 Pages: 365-378

    • DOI

      10.1080/00268976.2013.822113

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] DFT calculations for aerobic oxidation of alcohols over neutral Au-6 cluster2013

    • Author(s)
      K. Sakata, K. Tada, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
    • Journal Title

      Mol. Phys

      Volume: 112 Issue: 3-4 Pages: 385-392

    • DOI

      10.1080/00268976.2013.828857

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Journal Article] Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?2012

    • Author(s)
      S. Yamanaka, K. kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
    • Journal Title

      CHEMICAL PHYSICS LETTERS

      Volume: 519-20 Pages: 134-140

    • DOI

      10.1016/j.cplett.2011.11.025

    • Related Report
      2013 Final Research Report 2012 Annual Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Catalytically highly active top gold atom on palladium nanocluster2012

    • Author(s)
      H. J. Zhang, T. Watanabe, M. Okumura, M. Haruta, N. Toshima
    • Journal Title

      Nature Materials

      Volume: 11 Issue: 1 Pages: 49-52

    • DOI

      10.1038/nmat3143

    • Related Report
      2013 Final Research Report 2012 Annual Research Report 2011 Annual Research Report
  • [Journal Article] Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene2012

    • Author(s)
      M. Okumura, Y. Nakanishi, K. Kinoshita, S. Yamada, Y. Kitagawa, T. Kawakami, S. Yamanaka, T. Amaya, T. Hirao
    • Journal Title

      Int. J. Quant. Chem.

      Volume: 113 Issue: 4 Pages: 437-442

    • DOI

      10.1002/qua.24057

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts2012

    • Author(s)
      M. Okumura
    • Journal Title

      Quantum Systems in Chemistry and Physics : Progress in Methods and Applications

      Volume: 26 Pages: 363-375

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure and reactivity of the mixed-alence CaMn_4O_5(H_2O)_4 and CaMn_4O_4(OH)(H_2O)_4 clusters at oxygen evolution complex of photosystem II.Hybrid DFT (UB3LYP and UBHANDHLYP) calculations2012

    • Author(s)
      T.Saito, S.Yamanaka, K.Kanda, H.Isobe, Y.Takano, Y.Shigeta, Y.Umena, K.Kawakami, J.-R.Shen, N.Kamiya, M.Okumura, M.Shoji, Y.Yoshioka, K.Yamaguchi
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 112 Issue: 1 Pages: 321-343

    • DOI

      10.1002/qua.23261

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory (Selected Paper)2011

    • Author(s)
      Y.Nakanishi, Y.Kitagawa, et al
    • Journal Title

      BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

      Volume: 84 Issue: 4 Pages: 366-375

    • DOI

      10.1246/bcsj.20100207

    • NAID

      130004152889

    • Related Report
      2013 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Stable Dispersions of PVP-Protected Au/Pt/Ag Trimetallic Nanoparticles as Highly Active Colloidal Catalysts for Aerobic Glucose Oxidation2011

    • Author(s)
      H. J. Zhang, M. Okumura, N. Toshima
    • Journal Title

      J. Phys. Chem. C

      Volume: 115 Issue: 30 Pages: 14883-14891

    • DOI

      10.1021/jp203457f

    • Related Report
      2013 Final Research Report 2011 Annual Research Report
  • [Journal Article] Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)(2)Br]Br(2)2011

    • Author(s)
      Y.Kitagawa, M.Okumura
    • Journal Title

      Polyhedron

      Volume: 30 Pages: 3116-3120

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Singlet Oxygen Adsorption onto Surface of Graphene-like Aromatic Hydrocarbon Molecules2011

    • Author(s)
      K.Kinoshita, T.Kawakami, K.Yamaguchi, et al
    • Journal Title

      Polyhedron

      Volume: 30 Issue: 18 Pages: 3249-3255

    • DOI

      10.1016/j.poly.2011.04.036

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical studies of d-d and d-pi-d magnetic interactions in (EDT-TTFVO)(2)FeBr(4) crystals2011

    • Author(s)
      M.Takenaka, T.Kawakami,, M.Okumura
    • Journal Title

      Polyhedron

      Volume: 30 Issue: 18 Pages: 3284-3291

    • DOI

      10.1016/j.poly.2011.07.020

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Studies of Host-Guest Interaction in the Cavity of the Nanoporous [Rh2bza4pyz] n crystal2011

    • Author(s)
      T.Kawakami, M.Okumura, K.Yamaguchi, et al
    • Journal Title

      Polyhedron

      Volume: 30 Issue: 18 Pages: 3292-3297

    • DOI

      10.1016/j.poly.2011.07.021

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Investigation for the Optical Properties of Diphosphine Protected Au8 Cluster Complexes

    • Author(s)
      S. Hayashi, M. Okumura, Y. Kitagawa, T. Kawakami, S. Yamanaka
    • Journal Title

      Chem. Lett

      Volume: (in press)

    • Related Report
      2013 Final Research Report
  • [Presentation] 零磁場分裂定数Dの分子軌道法による産出と新規単分子磁石への指針2014

    • Author(s)
      川上貴資
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      名古屋大学
    • Related Report
      2013 Final Research Report
  • [Presentation] 弾性散乱Green関数法を用いた開殻一重項分子系の化学修飾による電子物性の変化に関する理論的研究2014

    • Author(s)
      木下啓二
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      名古屋大学
    • Related Report
      2013 Final Research Report
  • [Presentation] 金クラスターと保護高分子の水溶液中での配位構造に関する分子シミュレーション2014

    • Author(s)
      坂田晃平
    • Organizer
      第113回触媒討論会
    • Place of Presentation
      ロワジールホテル豊橋
    • Related Report
      2013 Annual Research Report
  • [Presentation] 金クラスター上でのアリルアルコール異性化反応の理論的研究2014

    • Author(s)
      奥村光隆
    • Organizer
      第113回触媒討論会
    • Place of Presentation
      ロワジールホテル豊橋
    • Related Report
      2013 Annual Research Report
  • [Presentation] 金担持触媒調製時における残留塩素の影響に関する理論的研究2014

    • Author(s)
      多田幸平
    • Organizer
      第113回触媒討論会
    • Place of Presentation
      ロワジールホテル豊橋
    • Related Report
      2013 Annual Research Report
  • [Presentation] Au/TiO 2 触媒の密度汎関数法による研究―金による担体活性化作用2014

    • Author(s)
      古賀裕明
    • Organizer
      第113回触媒討論会
    • Place of Presentation
      ロワジールホテル豊橋
    • Related Report
      2013 Annual Research Report
  • [Presentation] 零 磁 場 分 裂 定 数 D の 分 子 軌 道 法 による 算 出 と 新 規 単 分 子 磁 石 への 指 針2014

    • Author(s)
      川上貴資
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      名古屋大学
    • Related Report
      2013 Annual Research Report
  • [Presentation] 弾 性 散 乱 Green 関 数 法 を 用 いた 開 殻 一 重 項 分 子 系 の 化 学 修 飾 に よる 電 子 物 性 の 変 化 に 関 する 理 論 的 研 究2014

    • Author(s)
      木下啓二
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      名古屋大学
    • Related Report
      2013 Annual Research Report
  • [Presentation] 金 担 持 触 媒 における 金 ― 担 体 間 相 互 作 用 に 関 する 理 論 的 研 究2014

    • Author(s)
      多田幸平
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      名古屋大学
    • Related Report
      2013 Annual Research Report
  • [Presentation] 計算科学からみたAu担持触媒2014

    • Author(s)
      奥村光隆
    • Organizer
      触媒学会 表面化学と触媒設計の融合研究会
    • Place of Presentation
      東京大学
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 理論計算によるナノクラスター触媒の触媒特性解明2013

    • Author(s)
      奥村光隆
    • Organizer
      触媒・電池材料元素戦略研究拠点第二回公開シンポジウム
    • Place of Presentation
      京都大学桂キャンパス
    • Year and Date
      2013-03-18
    • Related Report
      2013 Final Research Report
  • [Presentation] Theoretical Investigation of the charactristics of Polymer Stabilized Gold Cluster2013

    • Author(s)
      奥村光隆
    • Organizer
      Gold 2012
    • Place of Presentation
      新宿京王プラザホテル
    • Related Report
      2013 Final Research Report
  • [Presentation] 多核金クラスター錯体の光学的性質に関する理論的研究2013

    • Author(s)
      林祥生
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] 線形応答関数による塩素原子吸着金クラスターの電子構造解析2013

    • Author(s)
      植田洸生
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] 理論計算による貴金属クラスター触媒の機能解明を目指して2013

    • Author(s)
      奥村光隆
    • Organizer
      触媒討論会
    • Place of Presentation
      秋田大学
    • Related Report
      2013 Final Research Report
  • [Presentation] 芳香族炭化水素への酸素吸着と電気伝導への影響2013

    • Author(s)
      木下啓二
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ
    • Related Report
      2013 Annual Research Report
  • [Presentation] 単分子磁石の零磁場分裂定数 D の分子軌道法による算出2013

    • Author(s)
      川上貴資
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ
    • Related Report
      2013 Annual Research Report
  • [Presentation] 塩素吸着金クラスターからの水素による塩素除去に関する理論的研究2013

    • Author(s)
      多田幸平
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ
    • Related Report
      2013 Annual Research Report
  • [Presentation] 単分子磁石 Mn 12 O 12 のゼロ磁場分裂に関する理論的研究2013

    • Author(s)
      吉村翔平
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ
    • Related Report
      2013 Annual Research Report
  • [Presentation] 理論計算 による貴金属クラスター 触媒の機能解明を目指して2013

    • Author(s)
      奥村光隆
    • Organizer
      第112回触媒討論会
    • Place of Presentation
      秋田大学
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 金触媒における、還 元担体表面への塩素吸着 に関する理論的研究2013

    • Author(s)
      多田幸平
    • Organizer
      第112回触媒討論会
    • Place of Presentation
      秋田大学
    • Related Report
      2013 Annual Research Report
  • [Presentation] 触媒設計のための量子化学2013

    • Author(s)
      奥村光隆
    • Organizer
      第 23 回キャラクタリゼーション講習会
    • Place of Presentation
      九州大学筑紫キャンパス
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 理論計算によるナノクラスター触媒の触媒特性解明2013

    • Author(s)
      奥村光隆
    • Organizer
      触媒・電池材料元素戦略研究拠点第2回公開シンポジウム
    • Place of Presentation
      京都大学桂キャンパス
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Theoretical investigation of the hetero-junction effect in polymer stabilized precious metal clsuters2012

    • Author(s)
      奥村光隆
    • Organizer
      GRI Symposium III on Cluster Science
    • Place of Presentation
      トヨタコンポン研(愛知)
    • Year and Date
      2012-02-08
    • Related Report
      2013 Final Research Report
  • [Presentation] Theoretical investigation of the hetero-junction effect in polymer stabilized precious metal clsuters2012

    • Author(s)
      奥村光隆
    • Organizer
      GRI Symposium III on Cluster Science
    • Place of Presentation
      トヨタコンポン研(愛知)(招待講演)
    • Year and Date
      2012-02-08
    • Related Report
      2011 Annual Research Report
  • [Presentation] 金クラスターと保 護高分子の水溶液中での 配位構造に関す る分子動 力学を用いた研究2012

    • Author(s)
      坂田晃平
    • Organizer
      触媒討論会
    • Place of Presentation
      九州大学伊都キャンパス
    • Related Report
      2012 Annual Research Report
  • [Presentation] 高分子保護金触媒 によるアルコール酸化反 応の理論的研究2012

    • Author(s)
      奥村光隆
    • Organizer
      触媒討論会
    • Place of Presentation
      九州大学伊都キャンパス
    • Related Report
      2012 Annual Research Report
  • [Presentation] 金担持触媒調製時 における塩素共存効果に 対する理論 的研究 (2012

    • Author(s)
      多田幸平
    • Organizer
      触媒討論会
    • Place of Presentation
      九州大学伊都キャンパス
    • Related Report
      2012 Annual Research Report
  • [Presentation] Theoretical Investigation of the Characteristics of Polymer Stabilized Gold Clusters2012

    • Author(s)
      M.Okumura
    • Organizer
      GOLD2012
    • Place of Presentation
      新宿京王プラザホテル
    • Related Report
      2012 Annual Research Report
  • [Presentation] Theoreitcal Calculations for the Hetero-Junction Effect for Precious Metal Cluster catalysts2011

    • Author(s)
      奥村光隆
    • Organizer
      ICCMSE-2011
    • Place of Presentation
      G-Hotel Halkidiki(ギリシャ)
    • Year and Date
      2011-10-07
    • Related Report
      2011 Annual Research Report
  • [Presentation] DFT Calculations for the Hetero-Junction Effect for Precious Metal Cluster catalysts2011

    • Author(s)
      奥村光隆
    • Place of Presentation
      石川県立美術館(石川県)
    • Year and Date
      2011-09-09
    • Related Report
      2013 Final Research Report
  • [Presentation] DFT Calculations for the Hetero-Junction Effect for Precious Metal Cluster catalysts2011

    • Author(s)
      奥村光隆
    • Organizer
      QSCP-XVI
    • Place of Presentation
      石川県立美術館(石川県)(招待講演)
    • Year and Date
      2011-09-09
    • Related Report
      2011 Annual Research Report
  • [Presentation] Theoretical investigation for the stability of the Concave-Bound Cyclopentadienyl Iron Complex of Sumanene2011

    • Author(s)
      奥村光隆
    • Organizer
      ISTCP-VII
    • Place of Presentation
      早稲田大学(東京都)
    • Year and Date
      2011-09-06
    • Related Report
      2013 Final Research Report
  • [Presentation] Theoretical investigation for the stability of the Concave-Bound Cyclopentadienyl Iron Complex of Sumanene2011

    • Author(s)
      奥村光隆
    • Organizer
      ISTCP-VII
    • Place of Presentation
      早稲田大学(東京都)(招待講演)
    • Year and Date
      2011-09-06
    • Related Report
      2011 Annual Research Report
  • [Book] 錯体選書(10)金属錯体の量子計算化学2014

    • Author(s)
      山中秀介, 川上貴資, 奥村光隆
    • Total Pages
      20
    • Publisher
      山峡出版
    • Related Report
      2013 Final Research Report
  • [Book] 錯体化学選書⑩ 『金属錯体の量子計算化学』2014

    • Author(s)
      山中秀介、川上貴資、奥村光隆
    • Total Pages
      20
    • Publisher
      三共出版
    • Related Report
      2013 Annual Research Report
  • [Book] Heterogeneous Catalysis by Gold, Advances in Catalysis Vol. 552013

    • Author(s)
      T. Takei, T. Akita, I. Nakamura, T. Fujitani, M. Okumura, K. Okazaki, J. H. Huan, T. Ishida, M. Haruta
    • Total Pages
      26
    • Publisher
      ELSEVIER ACADEMIC PRESS INC
    • Related Report
      2013 Final Research Report
  • [Book] Advances in Catalysis vol.552012

    • Author(s)
      Takashi Takei
    • Total Pages
      236
    • Publisher
      Elsevier Inc.
    • Related Report
      2012 Annual Research Report

URL: 

Published: 2013-05-15   Modified: 2019-07-29  

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