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Penta-graphene: Development and Creation of Functions

Research Project

Project/Area Number 17H03384
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Inorganic materials/Physical properties
Research InstitutionTohoku University

Principal Investigator

Kawazoe Yoshiyuki  東北大学, 未来科学技術共同研究センター, 名誉教授 (30091672)

Co-Investigator(Kenkyū-buntansha) ベロスルドフ ロディオン  東北大学, 金属材料研究所, 准教授 (10396517)
尾上 順  名古屋大学, 工学研究科, 教授 (50241245)
Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥17,810,000 (Direct Cost: ¥13,700,000、Indirect Cost: ¥4,110,000)
Fiscal Year 2019: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000)
Fiscal Year 2018: ¥5,980,000 (Direct Cost: ¥4,600,000、Indirect Cost: ¥1,380,000)
Fiscal Year 2017: ¥6,110,000 (Direct Cost: ¥4,700,000、Indirect Cost: ¥1,410,000)
Keywordsペンタグラフェン / 理論材料設計 / 五角形のみからなる擬平面図形 / 新規な物性の発現 / デバイス応用 / 建築材料への応用 / 超大規模シミュレーション計算 / 独自開発第一原理計算法TOMBO / (擬)二次元構造物質 / 第一原理計算 / マテリアルズインフォマティックス / 二次元磁性体 / 二次元圧電材料 / 二次元分子吸着・触媒材料 / 原子構造最適化 / カーボン材料 / 負のポアソン比 / 全電子混合基底法 / 五員環 / ナノ炭素構造体 / 第一原理シミュレーション計算 / 全電子混合基底法TOMBO / 五員環構造 / 原子欠陥・置換 / 磁性 / 実験的創製 / 原子欠陥 / 置換
Outline of Final Research Achievements

We have used ab initio simulation, by which without any experimental parameters, atomic structures and physico-chemical properties in any materials could be estimated, and we applied it to penta-graphene structures with several atomic species. Since this geometric structure realizes negative Poisson's ratio in general, we applied to macroscopic archtechure research. We have also studied properties of materials related to normal graphene, and clearly understood the specific properties in penta-graphene. To understand correctly the chemical reactions, including catalytic reaction, it is necessary to keep electronic states excited. We have implemented as the first trial this time dependent Shroedinger equation solver into our original ab initio simulation program TOMBO.

Academic Significance and Societal Importance of the Research Achievements

従来は2次元に囚われ、薄膜構造の検討がなされていなかった。本研究では、この盲点を重点的に調べ、正五角形のみでの(擬)平面タイリングを可能とした。その応用の一つが炭素の構造体ペンタグラフェンであり、発見から現在までに既に400件の引用がなされている。合成に成功すれば、新規物性が発現するため、有用なデバイス応用による高度情報化社会への寄与が可能となる。負のポアソン比は幾何学構造のみに依存して決まりマクロな系でも同様の特性を示すため、建築用材料等への適用も可能である。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (36 results)

All 2019 2018 2017 Other

All Int'l Joint Research (5 results) Journal Article (14 results) (of which Int'l Joint Research: 14 results,  Peer Reviewed: 14 results,  Open Access: 10 results) Presentation (17 results) (of which Int'l Joint Research: 12 results,  Invited: 12 results)

  • [Int'l Joint Research] Pekin University/Macau University(中国)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] NIIC SBRAS(ロシア連邦)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] 北京大学(中国)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] 澳門大学(その他の国・地域 (マカオ))

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] 北京大学(中国)

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Magnetism in two-dimensional materials beyond graphene2019

    • Author(s)
      Sethulakshmi, N; Mishra, A; Ajayan, PM; Kawazoe, Y; Roy, AK; Singh, AK; Tiwary, CS,
    • Journal Title

      MATERIALS TODAY

      Volume: 27 Pages: 107-122

    • DOI

      10.1016/j.mattod.2019.03.015

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Design of pentagonal NbX monolayers for electronics and electrocatalysis2019

    • Author(s)
      Chen Wenzhou、Yang Ming、Sun Yi-Yang、Kawazoe Yoshiyuki、Shi Xingqiang、Pan Hui
    • Journal Title

      Applied Surface Science

      Volume: 479 Pages: 595-600

    • DOI

      10.1016/j.apsusc.2019.02.110

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Thermal transport properties of penta-graphene with grain boundaries2019

    • Author(s)
      Sun Jie、Guo Yaguang、Wang Qian、Kawazoe Yoshiyuki
    • Journal Title

      Carbon

      Volume: 145 Pages: 445-451

    • DOI

      10.1016/j.carbon.2019.01.015

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Applications of aesthetic pentagon-shaped stereo tiling employing pentagraphene carbon?star walls and embossment design2019

    • Author(s)
      Hagita Katsumi、Kawazoe Yoshiyuki、Ogino Masao
    • Journal Title

      AIP Advances

      Volume: 9 Issue: 3 Pages: 035001-035001

    • DOI

      10.1063/1.5085641

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Interfacial properties of penta-graphene-metal contacts2019

    • Author(s)
      Hassan Arzoo、Guo Yaguang、Wang Qian、Kawazoe Yoshiyuki、Jena Puru
    • Journal Title

      Journal of Applied Physics

      Volume: 125 Issue: 6 Pages: 065308-065308

    • DOI

      10.1063/1.5085414

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] N-doped peanut-shaped carbon nanotubes for efficient CO2 electrocatalytic reduction2019

    • Author(s)
      Zhou Wenyang、Shen Haoming、Wang Qian、Onoe Jun、Kawazoe Yoshiyuki、Jena Puru
    • Journal Title

      Carbon

      Volume: 152 Pages: 241-246

    • DOI

      10.1016/j.carbon.2019.05.078

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] A new 3D Dirac nodal-line semi-metallic graphene monolith for lithium ion battery anode materials2018

    • Author(s)
      Liu Jie、Li Xiaoyin、Wang Qian、Kawazoe Yoshiyuki、Jena Puru
    • Journal Title

      Journal of Materials Chemistry A

      Volume: 6 Issue: 28 Pages: 13816-13824

    • DOI

      10.1039/c8ta04428g

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Two-dimensional pentagonal CrX (X = S, Se or Te) monolayers: antiferromagnetic semiconductors for spintronics and photocatalysts2018

    • Author(s)
      Chen Wenzhou、Kawazoe Yoshiyuki、Shi Xingqiang、Pan Hui
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 27 Pages: 18348-18354

    • DOI

      10.1039/c8cp02470g

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Exploring new two-dimensional monolayers: pentagonal transition metal borides/carbides (penta-TMB/Cs)2018

    • Author(s)
      Shao Yangfan、Shao Mengmeng、Kawazoe Yoshiyuki、Shi Xingqiang、Pan Hui
    • Journal Title

      Journal of Materials Chemistry A

      Volume: 6 Issue: 22 Pages: 10226-10232

    • DOI

      10.1039/c8ta00635k

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Tuning the electronic and magnetic properties of graphene/h-BN hetero nanoribbon: A first-principles investigation2018

    • Author(s)
      Das Tisita、Chakrabarty Soubhik、Kawazoe Y.、Das G. P.
    • Journal Title

      AIP Advances

      Volume: 8 Issue: 6 Pages: 065111-065111

    • DOI

      10.1063/1.5030374

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Monoclinic C-16: sp(2)-sp(3) hybridized nodal-line semimetall protected by PT-symmetry2018

    • Author(s)
      Feng, X ; Wu, QS; Cheng, Y ; Wen, B; Wang, Q ; Kawazoe, Y ; Jena, P
    • Journal Title

      CARBON

      Volume: 127 Pages: 527-532

    • DOI

      10.1016/j.carbon.2017.11.046

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Extensive first-principles molecular dynamics study on Li encapsulation into C60 and its experimental confirmation2018

    • Author(s)
      Ohno K.、Manjanath A.、Kawazoe Y.、Hatakeyama R.、Misaizu F.、Kwon E.、Fukumura H.、Ogasawara H.、Yamada Y.、Zhang C.、Sumi N.、Kamigaki T.、Kawachi K.、Yokoo K.、Ono S.、Kasama Y.
    • Journal Title

      Nanoscale

      Volume: 10 Issue: 4 Pages: 1825-1836

    • DOI

      10.1039/c7nr07237f

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Topological Nodal-Net Semimetal in a Graphene Network Structure2018

    • Author(s)
      Wang, JT; Nie, SM; Weng, HM ; Kawazoe, Y ; Chen, CF
    • Journal Title

      PHYSICAL REVIEW LETTERS

      Volume: 120 Issue: 2

    • DOI

      10.1103/physrevlett.120.026402

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Polarons in endohedral Li+@C-60(-) dimers and in 1D and 2D crystals2017

    • Author(s)
      Kawazoe, Y; Belosludov, VR ; Zhdanov, RK; Belosludov, RV
    • Journal Title

      SOLID STATE COMMUNICATIONS

      Volume: 265 Pages: 1-5

    • DOI

      10.1016/j.ssc.2017.07.017

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] ドープした炭素ナノ構造体中のポーラロン2019

    • Author(s)
      川添 良幸
    • Organizer
      ナノ学会、鹿児島
    • Related Report
      2019 Annual Research Report
  • [Presentation] How to Realize True and Reliable Ab initio Simulation for Materials Design Fundamentally Better than Present Day Standard2019

    • Author(s)
      Yoshiyuki Kawazoe
    • Organizer
      ACCMS-10, HongKong
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Materials Informatics based on the Reliable Materials Database2019

    • Author(s)
      Yoshiyuki KAWAZOE
    • Organizer
      ICONN, SRMIST Chennai, India
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 未知の物質を見つける ─スパコンで構造や特性を推定 ─2018

    • Author(s)
      川添 良幸
    • Organizer
      中部大学学術支援室・特別講演会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] Materials Informatics based on the Reliable Materials Database - How to Evaluate and Certify the Reliability of Materials Data for Materials Informatics in Industrial Applications -2018

    • Author(s)
      Yoshiyuki KAWAZOE
    • Organizer
      Japan-China Symposium、Nagoya University
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Materials Informatics based on the Reliable Materials Database - How to Evaluate and Certify the Reliability of Materials Data for Materials Informatics in Industrial Applications -2018

    • Author(s)
      Yoshiyuki KAWAZOE
    • Organizer
      INOMAR, HCM City, VietNam
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Materials Informatics based on the Reliable Materials Database - How to Evaluate and Certify the Reliability of Materials Data for Materials Informatics in Industrial Applications -2018

    • Author(s)
      Yoshiyuki KAWAZOE
    • Organizer
      LSC, OPICON2018, Pacifico-Yokohama
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] マテリアルズ・インフォマティクスを有用な材料設計開発ツールとするために必要な信頼性のあるデータベース構築2018

    • Author(s)
      川添 良幸
    • Organizer
      ナノ学会、東京大学本郷キャンパス
    • Related Report
      2018 Annual Research Report
  • [Presentation] Materials Informatics based on the Reliable Materials Database - How to Evaluate and Certify the Reliability of Materials Data for Materials Informatics in Industrial Applications -2018

    • Author(s)
      Yoshiyuki KAWAZOE
    • Organizer
      Nano-Korea, Satellite Workshop、KINTEC, Korea
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Materials Informatics based on the Reliable Materials Database - How to Evaluate and Certify the Reliability of Materials Data for Materials Informatics in Industrial Applications2018

    • Author(s)
      Yoshiyuki KAWAZOE
    • Organizer
      Workshop for Computational Materials Science, Institute of Physics, Chinese Academy of Sciences, Beijing, China
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Materials Informatics based on the Reliable Materials Database - How to Evaluate and Certify the Reliability of Materials Data for Materials Informatics in Industrial Applications -2018

    • Author(s)
      Yoshiyuki KAWAZOE
    • Organizer
      IUMRS-ICEA, Daejeon, Korea.
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Materials Informatics based on Reliable Materials Database- How to Evaluate and Certify the Reliability of Materials Data for Materials Informatics in Industrial Applications -2018

    • Author(s)
      川添 良幸
    • Organizer
      JAIST-ISM-KISTワークショップ
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] ペンタグラフェン - A new Carbon Allotropes Predicted by Geometrical Survey with ab-initio Simulations and Expected as Functional Materials - Penta-graphene -2017

    • Author(s)
      川添 良幸
    • Organizer
      ナノ学会
    • Related Report
      2017 Annual Research Report
  • [Presentation] ペンタグラフェン2017

    • Author(s)
      川添 良幸
    • Organizer
      放射光とレーザーの連携シンポジウム
    • Related Report
      2017 Annual Research Report
  • [Presentation] What is ab initio computer simulation for materials design2017

    • Author(s)
      川添 良幸
    • Organizer
      ACCMS-9, TOMBO tutorial, Kuala Lumpur, Malaysia
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] What is real ab initio simulation for materials design? - with predictable power -2017

    • Author(s)
      川添 良幸
    • Organizer
      The first MRS Thailand International Conference, Chiang Mai, Thailand
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Penta-graphene ? Recent Progress2017

    • Author(s)
      川添 良幸
    • Organizer
      ICAE2017, Jeju Island, Korea
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited

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Published: 2017-04-28   Modified: 2022-08-19  

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