磁性制御による動的量子反応デザイン手法の開発・公開

2007 Fiscal Year Annual Research Report

• Project/Area Number: 17064011
• Research Institution: Osaka University
• Principal Investigator: 笠井 秀明 Osaka University, 大学院・工学研究科, 教授 (00177354)
• Co-Investigator(Kenkyū-buntansha): 中西 寛 大阪大学, 大学院・工学研究科, 助教 (40237326) ; DINO Wilson 大阪大学, 大学院・理学研究科, 講師 (60379146)
• Keywords: 反応デザイン / 磁性 / 量子ダイナミクス / 第一原理計算 / 量子シミュレータ

Research Abstract

昨年度までで、Fe表面上に形成されたPt薄膜系では、Pt薄膜は強磁性を示し、その薄膜上での酸素分子の解離吸着反応の活性化障壁は、Pt表面上に比べ半分以下になることを見出した。本年度は、まず、このナノ構造の安定性を含めた詳細な解析を進めた。その結果、表面第1と第2原子層の層間距離は、バルクの構造に対して3%の減少となった。Wang等の実験によれば、5(±2)%の減少、Leibbrandt等は、4.5(±2,5)%減少と報告しており、計算結果は実験結果と誤差の範囲で一致している。次に、表面緩和を考慮したFe(001)表面上のPt薄膜系の構造最適化計算を実施したところ、表面緩和が抑制され、また、Pt薄膜は、1原子当たり0.42μ_Bの磁気モーメントを持つ結果を得た。下地のFe表面の表面緩和の効果を含めても、Pt原子はスピン分極することが確認された。
また、昨年度、Ni表面上に形成されたPt薄膜系が強磁性状態を取りうることを見出した。本年度はこの系の反応性の解析も進め、活性化障壁は0.5eV程度とPt/Fe(001)系に匹敵することがわかった。活性化障壁は、飛来する酸素分子と表面との距離が約1.5Aのところにある。活性化障壁を効率よく下げるには、表面から垂直方向に突き出した電子状態が関与する必要がある。Pt/Fe(001)系では、スピン分極の結果、Pt原子のd_z^2軌道(表面垂直方向をz方向とした。)が、フェルミレベル近傍にシフトし部分的に非占有電子軌道となっており、反応活性を上げるのに寄与していた。Pt/Ni(110)系では、前者のような単一軌道の鋭い状態密度のピークはフェルミレベル近傍には見られず、d_<yz>,d_z^2,d_<xz>に分散した低い状態密度がフェルミレベル近傍忙見出された。,これらの成分を重ねると前者に匹敵するピーク高となる。したがって、軌道成分は異なるが、両者ともに空間的には、表面垂直方向に分布を持つPtのd軌道が、フェルミレベル近傍に状態密度のピークを持ち、より活性のある電子状態に変化したと考えられる。以上の結果から,人工ナノ磁性構造が触媒能力の向上に寄与する有用な触媒設計の指針が得られた。

Research Products

• [Journal Article] A Density Functional Analysis on the Photoelectronic Spectra of Fe-Only Hydrogenase Analogues (2007)
  • Author(s): Eben, Sy Dy・Hideaki, Kasai
  • Journal Title: e-Journal of Surface Science and Nanotechnology 5 Pages: 148-151
  • Peer Reviewed
• [Journal Article] Exploring heme-based alternatives for oxygen reduction catalysis in fuel cells-a status report of our first principle calculations (2007)
  • Author(s): Eben, Sy Dy・Tanglaw, A Roman・Yoshiyuki, Kubota・Keita, Miyamoto・Hideaki, Kasai
  • Journal Title: Journal of Physics: Condensed Matter 19 Pages: 445010-445021
  • Peer Reviewed
• [Journal Article] Pathways for SO2 dissociation on Cu(100): density functional theory (2007)
  • Author(s): Romel, Mozo・Mohammad, Kemal・Agusta, Md.Mahmudur Rahman・Wilson A., Dino・Emmanuel T., Rodulfo・Hideaki, Kasai
  • Journal Title: Journal of Physics: Condensed Matter 19 Pages: 365244-365255
  • Peer Reviewed
• [Journal Article] Quantum states of hydrogen atom motion on the Pd(111) surface and in the subsurface (2007)
  • Author(s): Nobuki, Ozawa・Tanglaw, Roman・Nelson Buntimil, Arboleda Jr.・Wilson, Agerico Dino・Hiroshi, Nakanishi・Hideaki, Kasai
  • Journal Title: Journal of Physics: Condensed Matter 19 Pages: 365214-365224
  • Peer Reviewed
• [Journal Article] First-principles investigation on the atomic structure and stability of a Pt monolayer on Fe(001) (2007)
  • Author(s): Mary Clare, Sison Escano・Hiroshi, Nakanishi・Hideaki, Kasai
  • Journal Title: Journal of Physics: Condensed Matter 19 Pages: 482002-482008
  • Peer Reviewed
• [Journal Article] Imidazole ligand effect on O_2 interaction with metalloporphyrins (2007)
  • Author(s): Muneyuki, Tsuda・Hideaki, Kasai
  • Journal Title: Surface Science 601 Pages: 5200-5206
  • Peer Reviewed
• [Journal Article] A nanoscale understanding of the adhesion of polybutylene terephthalate on aluminum (2007)
  • Author(s): Melanie, Davida・Tanglaw, Romana・Wilson, Agerico, Dino・Hiroshi, Nakanishia・Hideaki, Kasaia・Naoki, Andoc・Masanori, Naritomie
  • Journal Title: Surface Science 601 Pages: 5241-5245
  • Peer Reviewed
• [Journal Article] Magnetic and electronic properties of Fe-filled single-walled carbon nanotubes on metal surfaces (2007)
  • Author(s): Melanie, David・Tomoya, Kishi・Masanori, Kisaku・Hiroshi, Nakanishi・Hideaki, Kasai
  • Journal Title: Surface Science 601 Pages: 4366-4369
  • Peer Reviewed
• [Journal Article] Applying computational nanomaterials design to the reactive ion etching of NiO thin films-a preliminary investigation (2007)
  • Author(s): Melanie, David・Rifki, Muhida・Tanglaw, Roman・Shinichi, Kunikata・Wilson A.T., Dino・Hiroshi, Nakanishi・Hideaki, Kasai・Fumiyoshi, Takano・Hisashi, Shima・Hiro, Akinaga
  • Journal Title: Journal of Physics: Condensed Matter 19 Pages: 365210-365216
  • Peer Reviewed
• [Journal Article] Pt Monolayer on Fe(001) Catalyst for O2 Reduction: A First Principles Study (2007)
  • Author(s): Mary Clare, Sison Escano・Tomoya, Kishi・Shinichi, Kunikata・Hiroshi, Nakanishi・Hideaki, Kasai
  • Journal Title: e-Journal of Surface Science and Nanotechnology 5 Pages: 117-121
  • Peer Reviewed
• [Journal Article] Potential Energy of H2 Dissociation and Adsorption on Pt(111) Surface: First-Principles Calculation (2007)
  • Author(s): Nelson B., Arboleda Jr.・Hideaki, Kasai・Wilson Agerico, Dino・Hiroshi, Nakanishi
  • Journal Title: Japanese Journal of Applied Physics 46 Pages: 4233-4237
  • Peer Reviewed
• [Journal Article] A comparative study of the interaction of platinum with group 4A(germanium,tin and lead) porphyrins (2007)
  • Author(s): Eben, Sy Dy・Hideaki, Kasai
  • Journal Title: Journal of Physics: Condensed Matter 19 Pages: 365240-365245
  • Peer Reviewed
• [Journal Article] CO adsorption effects on the electronic properties of Fe tape-porphyrin (2007)
  • Author(s): Hiroshi, Nakanishi・Keita, Miyamoto・Melanie, David・Eben, Sy Dy・Reiko, Tanaka・Hideaki, Kasai
  • Journal Title: Journal of Physics: Condensed Matter 19 Pages: 365234-365239
  • Peer Reviewed
• [Journal Article] Crystal and electronic structure of Li15Si4 (2007)
  • Author(s): Yoshiyuki, Kubota・Mary Clare, Sison Escano・Hiroshi, Nakanishi・Hideaki, Kasai
  • Journal Title: Journal of Applied Physics 102 Pages: 053704-1-6
  • Peer Reviewed
• [Journal Article] Potential energy of hydrogen atom motion on Pd(111) surface and in subsurface-A first principles calculation (2007)
  • Author(s): Nobuki, Ozawa・Tanglaw, Roman・Nelson Buntimil, Arboleda Jr.・Wilson, Agerico Dino・Hiroshi, Nakanishi・Hideaki, Kasai
  • Journal Title: Journal of Applied Physics 101 Pages: 123530-1-6
  • Peer Reviewed
• [Journal Article] A study on the stability of O_2 on oxometalloporphyrins by the first principles calculations (2007)
  • Author(s): Yoshiyuki, Kubota・Mary Clare, Sison Escano・Eben, Sy Dy・Hiroshi, Nakanishi・Hideaki, Kasai
  • Journal Title: The Journal of Chemical Physics 126 Pages: 194303-1-7
  • Peer Reviewed
• [Journal Article] Influence of spin configuration on the transport properties of transition metal oxide nanostructures (2007)
  • Author(s): Emi, Minamitani・Melanie, David・Hiroshi, Nakanishi・Wilson, Agerico Dino・Hideaki, Kasai
  • Journal Title: Solid State Communications 142 Pages: 104-109
  • Peer Reviewed
• [Journal Article] Adsorption of Fe and Co Nanowires to (3,3) Single-Walled Carbon Nanotubes (2007)
  • Author(s): Tomoya, Kishi・Melanie, David・Wilson, Agerico Dino・Hiroshi, Nakanishi・Hideaki, Kasai
  • Journal Title: Japanese Journal of Applied Physics 46 Pages: 1788-1791
  • Peer Reviewed
• [Presentation] Pt/γ-A12O3上でのNOとOの振る舞いに関する第一原理計算 (2008)
  • Author(s): 近石 匡裕, Nguyen, Tien, Quang, 国方 伸一, 中西 寛, 笠井秀明
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学
  • Year and Date: 20080322-26
• [Presentation] 第一原理計算によるリチウムイオン二次電池のリチウム挿入されたSi負極の電子状態の解明 (2008)
  • Author(s): 窪田善之, Mary, Clare, Sison, Escano, 中西寛, 笠井秀明
  • Organizer: 電気化学会第75回大会
  • Place of Presentation: 山梨大学
  • Year and Date: 2008-03-29
• [Presentation] 磁性原子ダイマー間の磁気的相互作用がSTSに及ぼす影響 (2008)
  • Author(s): 南谷 英美、中西 寛, Wilson Agerico Dillo, 笠井 秀明
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学
  • Year and Date: 2008-03-26
• [Presentation] First principles-based investigation on oxygen adsorption on Fe-filled (3,3) SWNT (2008)
  • Author(s): Melanie, David・Hiroshi, Nakanishi・Hideaki, Kasai・Hiroyuki, Kawai・Shigeaki, Murata・Shinichi, Matsumoto
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学
  • Year and Date: 2008-03-26
• [Presentation] First principles investigation on atomic structure and stability of Pt monolayer on Fe(001) (2008)
  • Author(s): Mary, Clare, Sison, Escano・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学
  • Year and Date: 2008-03-24
• [Presentation] 固体表面における酸素分子の解離吸着に関する量子ダイナミクス (2008)
  • Author(s): 藤尾孝郎, Mary, Clare, Sison, Escano・Wilson, Agerico, Dino, 中西 寛, 笠井 秀明
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学
  • Year and Date: 2008-03-24
• [Presentation] 近藤効果によるエネルギー散逸 (2008)
  • Author(s): 福村 修士, 南谷 英美, Do, Ngoc, Son・Mahmudur, Rahman, 中西 寛, Wilson, Agerico, Dino, 笠井 秀明
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学
  • Year and Date: 2008-03-23
• [Presentation] Fundamental nanoscale investigations on the adsorption and absorption of TM atoms in SWNT (2008)
  • Author(s): Melanie, David・Koichiro, Kasai・Hideaki, Kasai
  • Organizer: International Carbon Nanotube Conference in Nagoya
  • Place of Presentation: Nagoya University
  • Year and Date: 2008-02-14
• [Presentation] Density functional investigations on heme-based catalysts for potential fuel cell applications (2007)
  • Author(s): Eben, Sy, Dy・Hideaki, Kasai
  • Organizer: 2nd International Workshop on Materials Science and Nano-Engineering
  • Place of Presentation: Awaji Island, Japan
  • Year and Date: 20071201-05
• [Presentation] Surface etching dynamics: on the vibrational heating of desorbing copper monohalides (2007)
  • Author(s): Tanglaw, Roman・Hirofumi, Kishi・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 2nd International Workshop on "Materials Science and Nano-Engineering"
  • Place of Presentation: Awaji Island, Japan
  • Year and Date: 20071201-05
• [Presentation] A theoretical investigation on oxygen adsorption on Fe-filled (3, 3) SWNT (2007)
  • Author(s): M., Davidl・H., Nakanishi・H., Kasail・H., Kawai2・S., Murata2・S., Matsumoto2
  • Organizer: 2nd International Workshop on "Materials Science and Nano-Engineering"
  • Place of Presentation: Awaji Island, Japan
  • Year and Date: 20071201-05
• [Presentation] First principles investigation on lithiated Si anode in lithium ion batteries (2007)
  • Author(s): Yoshiyuki, Kubota・Mary Clare・Sison, Escano・Hiroshi, Nakanlshi・Hideaki, Kasai
  • Organizer: 2nd International Workshop on "Materials Science and Nano-Engineering"
  • Place of Presentation: Awaji Island, Japan
  • Year and Date: 20071201-05
• [Presentation] First principles investigation on the atomic structure and stability of Pt monolayer on Fe(001) (2007)
  • Author(s): Mary, Clare, Sison, Escano・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 2nd International Workshop on "Materials Science and Nano-Engineering"
  • Place of Presentation: Awaji Island, Japan
  • Year and Date: 20071201-05
• [Presentation] Reaction proceess of gas molecules on the CoO(001)surface in the reactive ion etching via first principles calulations approach (2007)
  • Author(s): Nobuki, Ozawa・Hirofumi, Kishi・Tanglaw Roman・Melanie Davld・Nelson, Buntimil, Arboleda, Jr.・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 2nd International Workshop on Materials Science and Nano-Engineering
  • Place of Presentation: Awaji Island, Japan
  • Year and Date: 20071201-05
• [Presentation] Density functional theory calculation based reactive ion etching (RIE) process model for TiO2(anatase) thin film (2007)
  • Author(s): Hirofumi, Kishi・David, Melanie・Roman, Tanglaw・Hiroshi, Nakanishi・Hideaki, Kasai・Fumiyoshi, Takano・Hisashi, Shima・Hiro, Akinaga
  • Organizer: 9th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures
  • Place of Presentation: The University of Tokyo
  • Year and Date: 20071111-15
• [Presentation] A study of atomic scale dynamics in a fuel electrode of a polymer electrolyte fuel cell (2007)
  • Author(s): Shinichi, Kunikata・Nelson, B・Arboleda, Jr.・Melanie, Y., David・Akiko, Horiguchi・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: International 21st Century COE Symposium for Atomistic Nanofabrication Technology 2007
  • Place of Presentation: 大阪大学銀杏会館
  • Year and Date: 20071015-17
• [Presentation] First-principles modeling of the reactive ion etching method for TiO2 (anatase) (2007)
  • Author(s): Hirofumi, Kishi・Tanglaw, Roman・Melanie, David・Nobuki, Ozawa・Reiko, Tanaka・Nelson, Buntimil, Arboleda, Jr.・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: International 21st Century COE Symposium for Atomistic Nanofabrication Technology 2007
  • Place of Presentation: 大阪大学銀杏会館
  • Year and Date: 20071015-17
• [Presentation] A systematic investigation of single-walled carbon nanotubes filled with transition metal wires on metal surfaces (2007)
  • Author(s): Melanie, David・Koichiro, Kasai・Joapuin, Moreno・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: International 21st Century COE Symposium for Atomistic Nanofabrication Technology 2007
  • Place of Presentation: 大阪大学銀杏会館
  • Year and Date: 20071015-17
• [Presentation] The effect of magnetic interaction of the adatoms on the STS (2007)
  • Author(s): Emi, Minamitani・Wilson, Agerico, Dino・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: International 21st Century COE Symposium for Atomistic Nanofabrication Technology 2007
  • Place of Presentation: 大阪大学銀杏会館
  • Year and Date: 20071015-17
• [Presentation] Pt_<MI>/Fe(001) as alternative cathode catalyst: a first principles study (2007)
  • Author(s): Mary, Clare, Sison, Escano・Tomoya, Kishi・Shinichi, Kunikata・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: International 21st Century COE Symposium for Atomistic Nanofabrication Technology 2007
  • Place of Presentation: 大阪大学銀杏会館
  • Year and Date: 20071015-17
• [Presentation] On the vibrational heating of desorbing etching by-products: copper monohalides (2007)
  • Author(s): Tanglaw, Roman・Hirofumi, Kishi・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: International 21st Century COE Symposium for Atomistic Nanofabrication Technology 2007
  • Place of Presentation: 大阪大学銀杏会館
  • Year and Date: 20071015-17
• [Presentation] Spin effects on proton transfer in Nafion side chains (2007)
  • Author(s): Do, Ngoc, Son・Hideaki, Kasai
  • Organizer: International 21st Century COE Symposium for Atomistic Nanofabrication Technology 2007
  • Place of Presentation: 大阪大学銀杏会館
  • Year and Date: 20071015-17
• [Presentation] 磁性原子対吸着系の磁気的相互作用とSTS測定 (2007)
  • Author(s): 南谷英美、中西寛、W.A.Dino、笠井秀明
  • Organizer: 低温走査トンネル顕微鏡の現状と展望
  • Place of Presentation: 東京大学物性研
  • Year and Date: 20071012-13
• [Presentation] The design of an artificial hydrogenase H-subcluster (2Fe3S) on calixarenes by density finctional theory (2007)
  • Author(s): Eben, Sy, Dy・Hideaki, Kasai
  • Organizer: Handai Nanoscience and Nanotechnology International Symposium 2007
  • Place of Presentation: Sigma Hall, Osaka University
  • Year and Date: 20070926-28
• [Presentation] TiO2アナターゼ型における反応性イオンエッチングの動的モデルの提案 (2007)
  • Author(s): 岸浩史, Roman, Tanglaw, David, Melanie, 田中玲子, 中西寛, 笠井秀明
  • Organizer: 第68回応用物理学会学術講演会
  • Place of Presentation: 北海道工業大学
  • Year and Date: 20070904-08
• [Presentation] 近藤効果のAFM像II (2007)
  • Author(s): 福村修士, 南谷英美, Do, Ngoc, Son・Mahmndur, Rahman, 中西寛, Wilson Agerico Dino, 笠井秀明
  • Organizer: 第68回応用物理学会学術講演会
  • Place of Presentation: 北海道工業大学
  • Year and Date: 20070904-08
• [Presentation] Computational nanomaterials design: Recent progress in fuel cell research (2007)
  • Author(s): Hideaki, Kasai・Tanlaw, Roman・Wilson, Agerico, Dino・Eben, Sy, Dy・Muneyuki, Tsuda
  • Organizer: American Chemical Society 234th National Meeting & Exposition
  • Place of Presentation: Boston, Massachusetts, USA
  • Year and Date: 20070819-23
• [Presentation] Magnetic and electronic calculations of single-wall carbon nanotubes filled with TM on metal surfaces (2007)
  • Author(s): Melanie, David・Tbmoya, Kishi・Wilson, Agerico, Dino・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: IVC-17/ICSS-13 and ICN+T 2007 Congress
  • Place of Presentation: Stockholm, Sweden
  • Year and Date: 20070702-06
• [Presentation] Dynamics of halogen-assisted Cu atom abstraction from Cu(111) and CuO(100) (2007)
  • Author(s): Tanglaw, Roman, Wilson・Agerico, Dino・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: IVC-17/ICSS-13 and ICN+T 2007 Congress
  • Place of Presentation: Stockholm, Sweden
  • Year and Date: 20070702-06
• [Presentation] The effect of the spin states of two magnetic atoms adsorbed on metal surface in scanning tunneling spectroscopy (2007)
  • Author(s): Emi, Minamitani・Wilson, Agerico, Dino・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: IVC-17/ICSS-13 and ICN+T 2007 Congress
  • Place of Presentation: Stockholm, Sweden
  • Year and Date: 20070702-06
• [Presentation] Halogen-assisted copper atom abstraction dynamics (2007)
  • Author(s): Tanglaw, Roman・Wilson, Agerico, Dino・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: ISSP 2007-The 9th International Symposium on Sputtering and Plasma Processes
  • Place of Presentation: Kanazawa Kokusai Hotel
  • Year and Date: 20070606-08
• [Presentation] First principles calculations-based model for the reactive ion etching of metal oxide surfaces (2007)
  • Author(s): Melanie, David・Tanglaw, Roman・Rifki, Muhida・Hiroshi, Nakanishi・Wilson, Agerico, Dino・Hideaki, Kasai・Fumiyoshi, Takano・Hisashi, Shima・Hiroyuki, Akinaga
  • Organizer: ISSP 2007-The 9th International Symposium on Sputtering and Plasma Processes
  • Place of Presentation: Kanazawa Kokusai Hotel
  • Year and Date: 20070606-08
• [Presentation] Dissociative Adsorption of O2 on Pt/Fe (2007)
  • Author(s): Mary, Clare, Sison, Escano・Tomoya, Kishi・Shinichi, Kunikata, Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: ICNDR 2007/International Conference on Nanospintronic Design and Realization 2007
  • Place of Presentation: Dresden, Germany
  • Year and Date: 20070521-25
• [Presentation] First principles investigation of electric and magnetic properties of benzene-transition metal multiple-decker sandwich chain (2007)
  • Author(s): Md., Mahmudur, Rahman・Rifki, Muhida・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 研究会-分子系の構造と電子状態-『生物物質科学』を目指して
  • Place of Presentation: 理化学研究所
  • Year and Date: 20070404-06
• [Presentation] 磁性原子対吸着系の磁気相互作用とSTM像 (2007)
  • Author(s): 南谷英美、中西寛、W.A.Din、笠井秀明
  • Organizer: 真空に関する連合講演会
  • Place of Presentation: 学習院大学
  • Year and Date: 2007-11-14
• [Presentation] 第一原理計算に基づくTiO2の反応性イオンエッチングの反応経路評価 (2007)
  • Author(s): 岸浩史, Roman, Tanglaw・David, Melanie, 尾津伸樹, Nelson, B.・Alboleda, Jr., 中西寛, 笠井秀明, 高野史好, 島久, 秋永広幸
  • Organizer: 真空に関する連合講演会
  • Place of Presentation: 学習院大学
  • Year and Date: 2007-11-14
• [Presentation] Alq3と金属電極の界面での相互作用に関する理論的研究 (2007)
  • Author(s): 篠部賢二, 岸浩史, 中西寛, Wilson, Agerico, Dmo, 笠井秀明
  • Organizer: 真空に関する連合講演会
  • Place of Presentation: 学習院大学
  • Year and Date: 2007-11-14
• [Presentation] 磁性原子対吸着系のSTS測定と電子相関効果 (2007)
  • Author(s): 南谷英美、中西寛、W.A.Dino、笠井秀明
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2007-09-22
• [Presentation] A comparative in vestigation on the effect of oxygen atom and molecules in the reactive ion etching of NiO thin films (2007)
  • Author(s): Melanic, David・Tanglaw, Roman・Hirofumi, Kishi・Hiroshi, Nakanishi・Wilson, Dino・Hideaki, Kasai・Fumiyoshi, Takano・Hisashi, Shima・Hiro, Akinaga
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2007-09-22
• [Presentation] First Principles Calculations on Dissociative Adsorption of O2 on Pt/Fe(001) (2007)
  • Author(s): Mary, Clare, Sison, Escano・Tomoya, Kishi・Shinichi, Kunikata・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2007-09-22
• [Presentation] Frictional coefficient of atoms on a surface (2007)
  • Author(s): Do, Ngoc, Son・Syuji, Fukumura・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2007-09-22
• [Presentation] Density functional study on influence of magnetic materials on the dissociative adsorption of O2 (2007)
  • Author(s): Md., Mahmudur, Rahman・Mary, Clare, Sison, Escano・Rifki, Muhida・Do, Ngoc, Son・Shinichi, Kunikata・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2007-09-21
• [Presentation] 第一原理計算に基づく3d遷移金属内包単層カーボンナノチューブの電気伝導性 (2007)
  • Author(s): 笠井 宏一郎, Melanie, David・Rahnan, MD., Mahnudur・Wilson, Agerico, Dino, 国方 伸一, 中西 寛, 笠井 秀明
  • Organizer: 第68回応用物理学会学術講演会
  • Place of Presentation: 北海道工業大学
  • Year and Date: 2007-09-07
• [Presentation] 固体高分子形燃料電池の燃料極における原子スケール・ダイナミクスの研究 (2007)
  • Author(s): 国方伸一, 津田宗幸, Nelson, B., Arboleda, Jr., Melanie, Y., David, 堀口明子, 中西寛, 笠井秀明
  • Organizer: 第68回応用物理学会学術講演会
  • Place of Presentation: 北海道工業大学
  • Year and Date: 2007-09-07
• [Presentation] Electronic and magnetic properties of carbon nanotubes with TM nanowire on metal surfaces (2007)
  • Author(s): Melanie, David・Koichiro, Kasai・Joapuin, Moreno・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 9th Osaka University-De La Salle University Academic Workshop
  • Place of Presentation: De La Salle University-Manila, Philippines
  • Year and Date: 2007-08-10
• [Presentation] PtML/Fe(001) as alternative cathode catalyst: a first principles study (2007)
  • Author(s): Mary, Clare, Sison, Escano・Tomoya, Kishi・Shinichi, Kunikata・Hiroshi, Nakanishi・Hideaki, Kasai
  • Organizer: 9th Osaka University-De La Salle University Academic Workshop
  • Place of Presentation: De La Salle University-Manila, Philippines
  • Year and Date: 2007-08-10
• [Presentation] The design of an artificial hydrogenase H-subcluster (2Fe3S) on Calixarenes by Density Functional Theory (2007)
  • Author(s): Eben, Sy, Dy・Hideaki, Kasai
  • Organizer: 9th Osaka University-De La Salle University Academic Workshop
  • Place of Presentation: De La Salle University-Manila, Philippines
  • Year and Date: 2007-08-10
• [Presentation] 計算機マテリアルデザイン入門-基礎と応用 (2007)
  • Author(s): 中西寛、Wilson, Agerico, Dino
  • Organizer: 平成19年度 スーパーコンピュータシンポジウム:大阪大学サイバーメディアセンター
  • Place of Presentation: 大阪大学銀杏会館
  • Year and Date: 2007-08-03
• [Presentation] 大学における高等研モデルを適用した共同研究運営と社会人学生教中育のケーススタディー (2007)
  • Author(s): 笠井秀明、堀口明子、国方伸一、西寛、Wilson, Agerico, Tan, Dino
  • Organizer: 日本知財学会 第5回年次学術研究発表会
  • Place of Presentation: 東京大学
  • Year and Date: 2007-06-30
• [Presentation] Computational NanoMaterials Design-From Basics to Actual Applications (2007)
  • Author(s): Hirofumi, Kishi・Melanie, Y., David・Tanglaw, A., Roman・Nobuki, Ozawa・Hiroshi, Nakanishi・Wilson, A., T., Dino・Hideaki, Kasai
  • Organizer: 2007 CERC 国際シンポジウム
  • Place of Presentation: 秋葉原コンベンションセンター
  • Year and Date: 2007-05-25
• [Book] 工業材料:特集 水素貯蔵材料の動向と応用展望 「特定の振動を表面に付加して水素の出入りを容易にする」 (2008)
  • Author(s): 笠井秀明, 田中玲子, 中西寛
  • Total Pages: 52-55,4頁
  • Publisher: 日刊工業出版プロダクション
• [Book] 未来材料:「計算機マテリアルデザイン」 (2008)
  • Author(s): 笠井秀明, 国方伸一, 中西寛
  • Publisher: エヌ・ティー・エス(印刷中)