Theoretical study on nano-physics of the molecular bridge

2009 Fiscal Year Final Research Report

• Project/Area Number: 19510108
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Nanostructural science
• Research Institution: Osaka University
• Principal Investigator: NAKAISHI Hiroshi Osaka University, 工学研究科, 助教 (40237326)
• Co-Investigator(Kenkyū-buntansha): KASAI Hideaki 大阪大学, 工学研究科, 教授 (00177354)
• Project Period (FY): 2007 – 2009
• Keywords: 分子性架橋 / ナノコンタクト / 走査トンネル顕微鏡 / 計算機マテリアルデザイン

Research Abstract

We systematically investigated the nano-physics of the M-metal tape-porphiline (MTP : M= Mn, Fe, Ni,Co,Cu Zn) with the aid of the first principles calculations. As a result, we obtain the adsorption properties of the gas molecules (CO, O_2, NO) on the MTP, which are useful for designing the functional molecular bridge systems.

Research Products

• [Journal Article] Adsorption properties of BF4-anions on graphene (2010)
  • Author(s): Yuji Kunisada, Hirofumi Kishi, Fajarisandi Dimas, Melanie Yadao David, Hiroshi Nakanishi, Hideaki Kasai, Takuma Asari, Shigeo Hayashi
  • Journal Title: Japanese Journal of Applied Physics 49 Pages: 02BB04-1-3
  • Peer Reviewed
• [Journal Article] NO adsorption effects on various functional molecular nanowires (2009)
  • Author(s): Tien Quang Nguyen, Susan Menez Aspera, Hiroshi Nakanishi, Hideaki Kasai
  • Journal Title: Computational Materials Science 47 Pages: 111-120
  • Peer Reviewed
• [Journal Article] Spectroscopic profiles of a magnetic dimer on a metal surface (2009)
  • Author(s): Emi Minamitani, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
  • Journal Title: Solid State Communications 149 Pages: 1241-1243
  • Peer Reviewed
• [Journal Article] Effect of RKKY Interaction on the Scanning Tunneling Spectra of a Classic Kondo System-Two Magnetic Atoms Adsorbed on a Metal Surface (2009)
  • Author(s): Emi Minamitani, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
  • Journal Title: Journal of the Physical Society of Japan 78 Pages: 084705-1-5
  • Peer Reviewed
• [Journal Article] Observation of two impurity Kondo effect in Scanning Tunneling Spectroscopy (2009)
  • Author(s): Emi Minamitani, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
  • Journal Title: Journal of Physics: Conference Series 150 Pages: 042125
  • Peer Reviewed
• [Journal Article] Adsorption of diatomic molecules on iron tape-porphyrin: A comparative study (2008)
  • Author(s): Tien Quang Nguyen, Mary Clare Sison Escano, Nobuaki Shimoji, Hiroshi Nakanishi, Hideaki Kasai
  • Journal Title: Physical Review B 77,19 Pages: 195307-1-7
  • Peer Reviewed
• [Journal Article] A comparative study on 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: 365240-1-6
  • 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: 365234-1-6
  • Peer Reviewed
• [Presentation] 磁性原子対吸着系における近藤効果ならびにRKKY相互作用のSTSによる実空間観察 (2010)
  • Author(s): 南谷英美, Wilson Agerico Dino, 中西寛, 笠井秀明
  • Organizer: 日本物理学会第65回年次大会
  • Place of Presentation: 岡山大学
  • Year and Date: 2010-03-22
• [Presentation] 第一原理計算を用いた有機合成反応過程の理論的解析II (2010)
  • Author(s): 坂上護, Do Ngoc Son, 岸浩史, 中西寛, 笠井秀明
  • Organizer: 2010年春季第57回応用物理学関係連合講演会
  • Place of Presentation: 東海大学
  • Year and Date: 2010-03-18
• [Presentation] 触媒表面におけるNO分子の吸着に関する理論的解析 (2010)
  • Author(s): 岸浩史, 笠井秀明
  • Organizer: 2010年春季第57回応用物理学関係連合講演会
  • Place of Presentation: 東海大学
  • Year and Date: 2010-03-17
• [Presentation] Computational Nano- Materials Design From Basics to Actual Applications (2009)
  • Author(s): Hideaki Kasai
  • Organizer: The 11th ISSP International Symposium (ISSP-11) on Hydrogen and Water in Condensed Matter Physics
  • Place of Presentation: Chiba, Japan
  • Year and Date: 20091012-20091016
• [Presentation] Hydrogen interaction with graphene and platinum: a computational perspective (2009)
  • Author(s): Tanglaw Roman, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: The 11th ISSP International Symposium (ISSP-11) on Hydrogen and Water in Condensed Matter Physics
  • Place of Presentation: Chiba, Japan
  • Year and Date: 20091012-20091016
• [Presentation] DFT study on the adsorption of NO on various metal tape-porphyrins (2008)
  • Author(s): Tien Quang Nguyen, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: International Symposium on Surface Science and Nanotechnology
  • Place of Presentation: Waseda university, Tokyo
  • Year and Date: 20081109-20081113
• [Presentation] Hydrogen storage on Ni(111) surface (2008)
  • Author(s): Hiroshi Nakanishi, Hideaki Kasai, Kunihiro Nobuhara, Tsuyoshi Sugimoto, Kyouichi Tange
  • Organizer: The 4th Vacuum and Surface Sciences Conference of Asia and Australia (VASSCAA-4)
  • Place of Presentation: Shimane, JAPAN
  • Year and Date: 20081028-20081031
• [Presentation] Hydrogen storage in nano-pores on metal surfaces (2008)
  • Author(s): Hiroshi Nakanishi, Hideaki Kasai, Kunihiro Nobuhara, Tsuyoshi Sugimoto, Kyouichi Tange
  • Organizer: International Conference on Quantum Simulators and Design (QSD2008)
  • Place of Presentation: Tokyo, Japan
  • Year and Date: 20080531-20080604
• [Presentation] Adsorption of NO on various metal tape-porphyrin by first principles study (2008)
  • Author(s): Nguyen Tien Quang, Reiko Tanaka, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: International Conference on Quantum Simulators and Design(QSD2008)Tokyo, Japan
  • Place of Presentation: 日本科学未来館
  • Year and Date: 20080531-20080603
• [Presentation] Theoretical study of the hydrogen absorption on the Pd surface (2008)
  • Author(s): Hiroshi Nakanishi
  • Organizer: 日本物理学会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-20
• [Presentation] A first principles investigation on electric and magnetic properties of benzene-transition metal multiple-decker sandwich chain (2007)
  • Author(s): Md. Mahmudur Rahman, Rifki Muhida, Hideaki Kasai
  • Organizer: 2nd International Workshop on "Materials Science and Nano-Engineering"
  • Place of Presentation: Awaji Island, Japan
  • Year and Date: 20071201-20071205
• [Presentation] Atom scale dynamics in fuel cell and computational materials design (CMD) (2007)
  • Author(s): Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: Asian Physics Symposium 2007- The 2nd Asian Physics Symposium-
  • Place of Presentation: Bandung, INDONESIA
  • Year and Date: 20071129-20071130
• [Presentation] A density functional study for electric and magnetic properties of benzene-transition metal multiple-decker sandwich chain (2007)
  • Author(s): Md. Mahmudur Rahman, Rifki Muhida, 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: 20071015-20071017
• [Presentation] 第一原理計算によるオキソ金属ポルフィリンと酸素分子の反応性 (2007)
  • Author(s): 窪田善之, Mary Clare Sison Escano, 中西寛, 笠井秀明
  • Organizer: 第57回錯体化学討論会
  • Place of Presentation: 名古屋工大
  • Year and Date: 20070925-20070927
• [Presentation] Electric and magnetic properties of benzene-transition metal multiple-decked sandwich chain- a density functional study (2007)
  • Author(s): Md. Mahmudur Rahman, Rifki Muhida, Hideaki Kasai
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学札幌キャンパス
  • Year and Date: 20070921-20070924
• [Presentation] The effect of the spin states of two magnetic atoms adsorbed on metal surface in scanning tunneling spectroscopy (2007)
  • Author(s): ico Dino, Hiroshi Nakanishi, Hideaki Kasai
  • Organizer: IVC-17/ICSS-13 and ICN+T 2007 Congress
  • Place of Presentation: Stockholm, Sweden
  • Year and Date: 20070702-20070706
• [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: 研究会ー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, 埼玉県和光市
  • Year and Date: 20070404-20070406