研究テーマ

新規磁性およびTHzデバイスの材料の量子シミュレーションとデザイン

研究概要

本研究 (Quantum Simulation and Design, QS&D)では、スーパーコンピュータ/高性能計算クラスタ技術、基礎科学及び最新の計算手法を結びつけて、THzデバイスの材料の構造、電子、光学および輸送特性を精密に研究する。具体的には、種々の特性と諸現象の原子レベルでの理解に適した第一原理に基づく「量子シミュレーション(Quantum Simulation, QS)」を適用して研究を進めている。量子力学や熱力学・統計物理学(Design,D)を組み合わせることにより、様々な時間的・空間的スケールでの新しい材料構造をデザインすることを目指している。真空および液体媒体中での磁性多層膜、半導体などのTHzデバイスの材料の基本特性の研究に応用することにより、革新的新規材料の開発につながることが期待できる。

（詳細及びQS&Dの研究例は、English/日本語での Webpageをご覧下さい。）

研究業績

原著論文

• Mary Clare Sison Escaño,Nguyen Tien Quang, Hideaki Kasai.
  Another way of looking at reactivity enhancement of large-area graphene: the role of exchange splitting from first-principles methods.
  Journal of the Physical Chemistry C 119 (2015) 26636.
• Joaquin Lorenzo Valmoria Moreno, Ryan Lacdao Arevalo,Mary Clare Sison Escaño,Allan Abraham Bustria Padama, Hideaki Kasai.
  A Theoretical study on the adsorption of CO2 on CuO(110) surface.
  Journal of the Physical Society of Japan 84 (2015) 015003.
• Ryan Lacdao Arevalo,Mary Clare Sison Escaño,Hideaki Kasai.
  First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals.
  Journal of Vacuum Science & Technology 33 (2015) 021402.
• Mary Clare Sison Escaño,
  First principles calculations of the dissolution and coalescence properties of Pt nanoparticle ORR catalysts: the effect of nanoparticle shape.
  Nano Research 8 (2015) 1689.
• Mary Clare Sison Escaño,Ryan Lacdao Arevalo, Elod Gyenge, Hideaki Kasai.
  Electrocatalysis of borohydride oxdation: a review of density functional theory approach combined with experimental validation.
  Journal of Physics: Condensed Matter 26 (2014) 353001.
• Mary Clare Sison Escaño,Ryan Lacdao Arevalo, Elod Gyenge, Hideaki Kasai.
  First-principles study of borohydride adsorption properties on Osmium nanoparticles and surfaces:understanding facet, size effects and local sites.
  Catalysis Science & Technology 1301 (2014) 1301.
• Tien Quang Nguyen,Mary Clare Sison Escaño, Hiroshi Nakanishi, Hideaki Kasai, Hiroyoshi Maekawa, Kazuo Osumi, Kaoru Sato.
  DFT+U Study on the oxygen adsorption and dissociation on CeO2-supported Pt4 cluster.
  Applied Surface Science 288 (2014) 244. link
• Mary Clare Sison Escaño,Hideaki Kasai.
  First-principles study on surface structure, thickness and composition dependence of the stability of Pt-skin/Pt3Co ORR catalysts.
  Journal of Power Sources 247 (2014) 562.
• Escaño MC, Arevalo R, Gyenge E, Kasai H.
  Water co-adsorption and electric field effects on borohydride structures on Os(111) by first-principles calculations.
  Journal of Alloys and Compounds, 580,S6-S9 (2013)
• Escaño MC, Quang NT, Kasai H.
  Molecular oxygen adsorption on ferromagnetic Pt.
  Chemical Physics Letters, 555 (2013) 125-130.
• Escaño MC, Gyenge E, Arevalo R, Kasai H.
  Reactivity descriptors of borohydride interaction with metal surfaces.
  The Journal of Physical Chemistry C, 115 (2011) 19883.
• Escaño, MC, Quang NT, Kasai H.
  Analysis of band gap formation in graphene by Si impurities: local bonding interaction rules.
  Chemical Physics Letters, 515 (2011) 85.
• Escaño, MC, Nakanishi H, Kasai H.
  Another way of looking at bonding on bimetallic surfaces: the role of spin-polarization of surface metal d-states.
  Journal of Physics: Condensed Matter, 41 (2009) 492201.
• Escaño, MC, Nakanishi H, Kasai H.
  Spin-polarized density functional theory study of reactivity of diatomic molecule on bimetallic system: the case of O2 dissociative adsorption on Pt monolayer on Fe(001).
  The Journal Physical Chemistry A, 113 (2009) 14302.
• Escaño, MC, Nakanishi H, Kasai H.
  The role of ferromagnetic substrate in the reactivity of Pt/Fe overlayer: a density functional theory study.
  Journal of Physical Society Japan, 78 (2009) 064603.
• Escaño, MC, Nakanishi H, Kasai H.
  Bonding of Pt-Fe overlayer and its effects on atomic oxygen chemisorption from density functional theory study.
  Surface Science, 602 (2008) 3415.
• Escaño, MC, Nakanishi H, Kasai H.
  First-principles investigation on atomic structure and stability of PtML/Fe(001).
  Journal of Physics: Condensed Matter, 19 (2007) 482002.

著書

• Hideaki Kasai,Mary Clare Sison Escaño (Editors & Contributing Authors).
  Book: Physics of Surface, Interface and Cluster Catalysis.
  Institute of Physics, London (Published: March, 2016)
• Mary Clare Sison Escaño,Nguyen Tien Quang, Hideaki Kasai.
  Chapter 25: Fundamentals of Si and Hydrogen interaction with graphene.
  Graphene Science Handbook. CRC Press, USA (Forthcoming: May 2016)
• Mary Clare Sison Escaño,Nguyen Tien Quang, Hideaki Kasai.
  Another way of looking at reactivity enhancement of large area graphene: the role of exchange-splitting from first principles.
  The Journal of Physical Chemistry C, 2015, 119, 22636-26642.
• Nguyen Tien Quang,Mary Clare Sison EscañoHideaki Kasai.
  Chapter 6:Porphyrins: Chemistry, Properties and Applications.
  Handbook of Porphyrins: Chemistry, Properties and Applications.
  Chemical Engineering Methods and Technology.Nova Science Publishers, USA, pages 229-260.(Published: 3rd Quarter , 2012)