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Unravelling the chemical reactivity concept in exchange-split infinite graphene by combined first-principles methods

Research Project

Project/Area Number 15K21028
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical chemistry
Thin film/Surface and interfacial physical properties
Research InstitutionUniversity of Fukui

Principal Investigator

Escano Mary Clare Sison  福井大学, 学術研究院工学系部門, 准教授 (80714005)

Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Keywords磁気 / 第一原理計算 / 強磁性体金属 / グラフェン / ハーフメタリック / 磁性 / 密度汎関数理論 / ニッケルサブストレト / 反応性 / スピン / 酸素 / モンテカルロシミュレーション / ニッケルサブストレート / モンテカルロ法
Outline of Final Research Achievements

Graphene Passivated Ferromagnetic Electrodes (GPFE) device, a type of tunneling magnetoresistive device, is composed of Ni and a graphene layer (G / Ni). G is inert to oxygen, but Ni is easy to oxidize. Also, so far, whether G / Ni is a half-metallic material or not has not been confirmed. In this study, we investigated the oxidation properties and half-metal characteristics of G/Ni and its mechanism by first principles method. The presence of G prevented the oxidation of Ni. Half-metal characteristics of G / Ni were obtained due to G/Ni conformational structure. These results are presented in Physical Society Meetings and are published in academic journals as highlight articles.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • Research Products

    (27 results)

All 2018 2017 2016 2015 Other

All Int'l Joint Research (1 results) Journal Article (7 results) (of which Int'l Joint Research: 4 results,  Peer Reviewed: 7 results,  Open Access: 3 results,  Acknowledgement Compliant: 3 results) Presentation (16 results) (of which Int'l Joint Research: 5 results,  Invited: 6 results) Book (2 results) Remarks (1 results)

  • [Int'l Joint Research] De LaSalle University(Philippines)

    • Related Report
      2016 Research-status Report
  • [Journal Article] Spin-up “pristine-like” Dirac cone in bridge-structure graphene on Ni(111)2018

    • Author(s)
      Mary Clare Sison Escano, Nguyen Tien Quang, Hideaki Kasai
    • Journal Title

      Applied Surface Science

      Volume: 427 Pages: 949-952

    • DOI

      10.1016/j.apsusc.2017.09.086

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Tuning methane decomposition on stepped Ni surface: The role of subsurface atoms in catalyst design2017

    • Author(s)
      Arevalo Ryan Lacdao、Aspera Susan Me?ez、Esca?o Mary Clare Sison、Nakanishi Hiroshi、Kasai Hideaki
    • Journal Title

      Scientific Reports

      Volume: 7 Issue: 1 Pages: 1-8

    • DOI

      10.1038/s41598-017-14050-3

    • NAID

      130007647492

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Symmetry Breaking-induced Band-splitting in GaAs Thin Film by First-principles Calculations2017

    • Author(s)
      Mary Clare Sison Escano, Hideaki Kasai, Masahiko Tani
    • Journal Title

      Journal of the Vacuum Society of Japan

      Volume: 60 Issue: 11 Pages: 445-449

    • DOI

      10.3131/jvsj2.60.445

    • NAID

      130006252379

    • ISSN
      1882-2398, 1882-4749
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First principles study of methane decomposition on B5 step-edge type site of Ru surface2017

    • Author(s)
      Arevalo Ryan Lacdao、Aspera Susan Me?ez、Sison Esca?o Mary Clare、Nakanishi Hiroshi、Kasai Hideaki
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 29 Issue: 18 Pages: 184001-184001

    • DOI

      10.1088/1361-648x/aa66c7

    • Related Report
      2017 Annual Research Report 2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Novel mechanism of spin-orientation dependence of O2 reactivity from first principles method2017

    • Author(s)
      Mary Clare Sison Escano, Hideaki Kasai
    • Journal Title

      Catalysis Science & Technology

      Volume: 7 Issue: 5 Pages: 1040-1044

    • DOI

      10.1039/c6cy01198e

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Ru-catalyzed steam methane reforming: Mechanistic study from first principles calculations2017

    • Author(s)
      Ryan Lacdao Arevalo, Susan Menez Aspera, Mary Clare Sison Escano, Hiroshi Nakanishi, Hideaki Kasai
    • Journal Title

      ACS Omega

      Volume: 2 Issue: 4 Pages: 1295-1301

    • DOI

      10.1021/acsomega.6b00462

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Another way of looking at reactivity enhancement of large-area graphene: the role of exchange splitting from first-principles methods2015

    • Author(s)
      Mary Clare Sison Escano, Nguyen Tien Quang, Hideaki Kasai
    • Journal Title

      Journal of the Physical Chemistry C

      Volume: 119 Issue: 47 Pages: 26636-26642

    • DOI

      10.1021/acs.jpcc.5b09549

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Presentation] Magnetic behavior of As-antisite defect in low-temperature GaAs from first-principles bandstructure with spin-orbit interaction2018

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      American Physical Society March Meeting 2018
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Characteristics of band-splitting in GaAs due to spin-orbit interaction by first-principles methods2017

    • Author(s)
      Mary Clare Sison Escano, Dhonny Bacuyag, Masahiko Tani
    • Organizer
      The 6th International Workshop n Far-infrared technologies (IWFIRT2017) and the 2nd International Symposium on Development of High Power Terahertz Science and Technology (DHP-TST2017)
    • Place of Presentation
      遠赤外領域開発研究センター、福井大学
    • Year and Date
      2017-03-07
    • Related Report
      2016 Research-status Report
  • [Presentation] Discriminating surface defects in GaAs(001)-Beta2(2x4) by first-principles method2017

    • Author(s)
      Dhonny Bacuyag, Mary Clare Sison Escano, Masahiko Tani
    • Organizer
      The 6th International Workshop n Far-infrared Technologies (IWFIRT2017) and the 2nd International Symposium on Development of High Power Terahertz Science and Technology (DHP-TST2017)
    • Place of Presentation
      遠赤外領域開発研究センター、福井大学
    • Year and Date
      2017-03-07
    • Related Report
      2016 Research-status Report
  • [Presentation] Characteristics of band-splitting in GaAs due to spin-orbit interaction by first-principles methods.2017

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      1st Philippines-Japan Terahertz Workshop (PJTW2017)
    • Place of Presentation
      De LaSalle University, Philippines
    • Year and Date
      2017-02-20
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] Magnetic behavior of As-antisite defect in low-temperature GaAs from first-principles bandstructure with spin-orbit interaction2017

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      The 42nd Condensed Matter and Materials Meeting
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Symmetry-breaking induced band-splitting in GaAs thin film by first-principles calculations2017

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      JPS (The Japan Physical Society) 2017 Autumn Meeting
    • Related Report
      2017 Annual Research Report
  • [Presentation] Half-metallicity in pristine-like graphene by first-principles method2016

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      International Conference on Nano-Molecular Electronics (ICNME2016)
    • Place of Presentation
      神戸コンベンションセンター
    • Year and Date
      2016-12-14
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Novel creation of two simultaneous functionalities in graphene by magnetic effects using DFT and MC simulations2016

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      8th Asian Computational Materials Design (CMD) Workshop
    • Place of Presentation
      De LaSalle University, Philippines
    • Year and Date
      2016-09-21
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] Mechanism of Oxidation Resistance of Ni by Graphene using DFT-vdW method2016

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      日本物理学会
    • Place of Presentation
      金沢大学
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] Novel two functionalities in one graphene layer by magnetic effects using DFT and MC simulations.2016

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      International Workshop on Advanced Materials and Nanotechnology (IWAMN2016)
    • Place of Presentation
      VNU Vietnam-Japan University, Hanoi, Vietnam
    • Year and Date
      2016-09-03
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] Reactivity mechanism of carbon due to metal effects2016

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      2016 Japan-Germany Joint Symposium on Advanced Characterization of Nanostructured Materials for Energy and Environment
    • Place of Presentation
      Hotel Mutterhaus, Dusseldorf, Germany
    • Year and Date
      2016-06-26
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] Enhanced reactivity by spin-polarized carbon by DFT.2016

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      International Workshop on Quantum Engineering Design: Materials Design and Realization
    • Place of Presentation
      大阪大学
    • Year and Date
      2016-03-24
    • Related Report
      2015 Research-status Report
    • Invited
  • [Presentation] Shape-dependence of contact stability of metal nanoparticle-carbon composite for energy and biomedical application2016

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      NanoIsrael 2016
    • Place of Presentation
      テルアビブ、イスラエル
    • Year and Date
      2016-02-22
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Magnetic substrate effects on the reactivity of platinum and carbon from first-principles methods2015

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      表面反応に関する特別講演会
    • Place of Presentation
      北海道大学
    • Year and Date
      2015-12-10
    • Related Report
      2015 Research-status Report
    • Invited
  • [Presentation] Mechanism of enhanced reactivity of exchange-split infinite graphene by first-principles methods.2015

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      日本物理学会
    • Place of Presentation
      関西大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Research-status Report
  • [Presentation] Reactivity mechanism of exchange-split infinite graphene from first-principles method2015

    • Author(s)
      Mary Clare Sison Escano
    • Organizer
      31st European Conference on Surface Science (ECOSS)
    • Place of Presentation
      バルセロナ、スペイン
    • Year and Date
      2015-08-31
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Book] Electrochemistry Volume 142017

    • Author(s)
      Mary Clare Sison Escano
    • Publisher
      Royal Society of Chemistry
    • Related Report
      2016 Research-status Report
  • [Book] Physics of Surface, Interface and Cluster Catalysis2016

    • Author(s)
      Hideaki Kasai, Mary Clare Sison Escano
    • Total Pages
      200
    • Publisher
      Institute of Physics, London
    • Related Report
      2015 Research-status Report
  • [Remarks] 科研費による成果

    • URL

      http://tenure.u-fukui.ac.jp/~mcescano/JSPS.html

    • Related Report
      2017 Annual Research Report 2016 Research-status Report 2015 Research-status Report

URL: 

Published: 2015-04-16   Modified: 2019-03-29  

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