Development of New Materials by Molecular Orbital Engineering

2010 Fiscal Year Self-evaluation Report

• Project Area: New Frontier in Materials Science Opened by Molecular Degrees of Freedom
• Project/Area Number: 20110003
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Nihon University
• Principal Investigator: KOBAYASHI Akiko Nihon University, 文理学部, 教授 (50011705)
• Project Period (FY): 2008 – 2012
• Keywords: 分子性固体 / 有機導体 / 誘電体物性

Research Abstract

本研究では、内部自由度を持つ物質特有の物性の制御の可能性を利用し、以下に示す3つのグループが連携し分子軌道設計による新規電子相の開拓を目指している。1)物質開発グループは(1)HOMO/LUMO2軌道分子系において、スピン-電荷-格子自由度の協奏によって起こる新電子相を探索する。(2)中心金属選択や配位子修飾による分子軌道設計に基づき、多軌道起源の新電子相を探索する。(3)強い水素結合の形成を担う水素原子とπ共役電子系の自由度が互いに強く相関した分子性固体を創製し、強誘電性等の協同現象や、新たな電子相や物性、機能の発現を目指す。2)理論計算グループは経験的パラメータを用いない第一原理計算手法を駆使して、単一分子性金属や有機強誘電体などの分子性物質の電子状態を明らかにし、各種物性値を求めていく。3)電子密度精密解析グループは高輝度放射光と遺伝的アルゴリズムを用い新物質の構造決定を行う。また、精密解析を行い、分子上の電子密度の直接観測を試みる。

Research Products

• [Journal Article] Above-room-temperature Ferroelectricity in a Single-component Molecular Crystal (2010)
  • Author(s): S.Horiuchi, Y.Tokunaga, G.Giovannetti, S.Picozzi, H.Ito, R.Shimano, R.Kumai, Y.Tokura
  • Journal Title: Nature 463 Pages: 789-792
  • Peer Reviewed
• [Journal Article] Instability of a Quantum Spin Liquid in an Organic Triangular-Lattice Antiferromagnet (2010)
  • Author(s): T.Itou, A.Oyamada, S.Maegawa, R.Kato
  • Journal Title: Nature Physics 6 Pages: 673-676
  • Peer Reviewed
• [Journal Article] Highly Mobile Gapless Excitations in a Two-Dimensional Candidate Quantum Spin Liquid (2010)
  • Author(s): M.Yamashita, N.Nakata, Y.Senshu, M.Nagata, H.M.Yamamoto, R.Kato, T.Shibauchi, Y.Matsuda
  • Journal Title: Science 328(5983) Pages: 1246-1248
  • Peer Reviewed
• [Journal Article] Single-Component Molecular Conductor [Cu(tmdt)2] Containing an Antiferromagnetic Heisenberg Chain (2010)
  • Author(s): B.Zhou, H.Yajima, A.Kobayashi, Y.Okano, H.Tanaka, T.Kumashiro, E.Nishibori, H.Sawa, H.Kobayashi
  • Journal Title: Inorg.Chem. 49 Pages: 6740-6747
  • Peer Reviewed
• [Journal Article] First-principles Electronic-structure Study for Organic Ferroelectric Tetrathiafulvalenep- bromanil(TTF-BA) (2010)
  • Author(s): S.Ishibashi, K.Terakura, S.Horiuchi
  • Journal Title: J.Phys.Soc.Jpn. 79 Pages: 043703-1-043703-4
  • Peer Reviewed
• [Presentation] Spin Frustration and Charge Ordering in TMTTF Salt (2011)
  • Author(s): K.Yoshimi, S.Ishibashi, H.Seo, S.E.Brown
  • Organizer: American Physical Society March Meeting 2011
  • Place of Presentation: Dallas (USA)
  • Year and Date: 2011-03-21
• [Presentation] Ultra-high Resolution Charge Density Study from Powder Diffraction Data (2010)
  • Author(s): E.Nishibori
  • Organizer: Gordon Research Conference 2010 on Electron Distributions and Chemical Bonding
  • Place of Presentation: Mount Holyoke College, Massachusetts (USA)
  • Year and Date: 20100711-20100716
• [Presentation] Frustration, Valence Bond Formation, and HOMO-LUMO Interplay in a Dimer Mott System, Pd(dmit)2 Salts (2010)
  • Author(s): R.Kato
  • Organizer: International Conference on Science and Technology of Synthetic Metals 2010(ICSM2010)
  • Place of Presentation: Kyoto, Japan
  • Year and Date: 2010-07-08
• [Presentation] Single-component Molecular Conductors-New Multi-frontier π-d System (2010)
  • Author(s): A.Kobayashi, B.Zhou, H.Kobayashi
  • Organizer: International Conference on Science and Technology of Synthetic Metals 2010(ICSM2010)
  • Place of Presentation: Kyoto, Japan
  • Year and Date: 2010-07-06
• [Presentation] 有機強誘電体の新展開 (2009)
  • Author(s): 堀内佐智雄
  • Organizer: 日本化学会第89春季年会
  • Place of Presentation: 日本大学(船橋市)(ATP依頼講演)
  • Year and Date: 2009-03-28
• [Patent(Industrial Property Rights)] 有機強誘電体材料 (2010)
  • Inventor(s): 堀内佐智雄、熊井玲児、十倉好紀
  • Industrial Property Rights Holder: 独立行政法人産業技術総合研究所
  • Industrial Property Number: 特許第4482662号(特願2004-341035)
  • Filing Date: 2010-04-02