Theoretical studies of magnetic anisotropy and spin chirality

2008 Fiscal Year Final Research Report

• Project/Area Number: 18350008
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Osaka University
• Principal Investigator: YAMAGUCHI Kizashi Osaka University, 極限量子科学研究センター, 特任教授 (80029537)
• Co-Investigator(Kenkyū-buntansha): KAWAKAMI Takashi 大阪大学, 大学院・理学研究科, 助教 (30321748) ; KITAGAWA Yasutaka 大阪大学, 大学院・理学研究科, 助教 (60362612)
• Project Period (FY): 2006 – 2008
• Keywords: 磁気異方性 / スピンカイラリティ / 単分子磁性体 / カイラル分子磁性体 / 密度汎関数法

Research Abstract

単分子磁性体の磁化特性を決定する磁気異方性因子(DおよびE)を、スピン密度汎関数法に立脚する摂動理論を用いてスピン軌道相互作用(SO)の効果を取り込む事により、理論的に求める方法を開拓した.更に、キラル分子磁性体の磁化特性の解析に必要なジャロンシスキー・守谷因子(DM)を一般化分子軌道(二次元スピノール)を用いるハイブリッド型密度汎関数法を用いてSO相互作用の効果を取り込む事により理論的に求める手法を開拓した。

Research Products

• [Journal Article] Theoretical studies on the structure and effectiveexchange integral (J_<ab>) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method (2008)
  • Author(s): T. Saito, Y. Kitagawa, M. Shoji, Y.Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
  • Journal Title: Chem. Phys. Lett. 456 Pages: 76-79
• [Journal Article] Regulation Mechanism of Spin-Orbit Coupling in Charge-Transfer-Induced Luminescence of Imidazopyrazinone Derivatives (2008)
  • Author(s): Hiroshi Isobe, Syusuke Yamanaka, Seiki Kuramitsu, and Kizashi Yamaguchi
  • Journal Title: J. Am. Chem. Soc. 130 Pages: 132-149
• [Journal Article] Theory of chemical bonds in metallo-enzymes VI : Manganese-oxo bonds in the photosynthesis II system (2007)
  • Author(s): K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura
  • Journal Title: Polyhedron 26 Pages: 2216-2224
• [Journal Article] Ab initio calculation of the Dzyaloshinskii-Moriya parameters : Spin-orbit GSO-HF, DFT, and CI approaches (2007)
  • Author(s): R. Takeda, S. Yamanaka, M. Shoji, K. Yamaguchi
  • Journal Title: Int. J. Quant. Chem. 107 Pages: 1328-1334
• [Journal Article] Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes (2007)
  • Author(s): R. Takeda, K. Koizumi, M. Shoji, H. Nitta, S. Yamanaka, M. Okumura, K. Yamaguchi
  • Journal Title: Polyhedron 26 Pages: 2309-2312
• [Journal Article] Assignments of the Mossbauer spectra of an inorganic [8Fe-7S] complex based on the first-principle calculations (2007)
  • Author(s): M. Shoji, T. Saito, R. Takeda, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
  • Journal Title: Chem. Phys. Lett. 446 Pages: 228-232
• [Journal Article] Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl (2007)
  • Author(s): M. Takenaka, T. Taniguchi, T. Kawakami, Y. Kitagawa, M. Okumura, K. Yamaguchi
  • Journal Title: Chem. Lett. 36 Pages: 1000-1001
• [Journal Article] Resonating broken-symmetry approach to diradical and polyradicals (2006)
  • Author(s): R. Takeda, S. Yamanaka, K. Yamaguchi
  • Journal Title: Int J. Quant. Chem. 106 Pages: 3303-3311
• [Journal Article] A general algorithm for calculation of Heisenberg exchange integral J in multispin systems (2006)
  • Author(s): M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
  • Journal Title: Chem. Phys. Lett. 432 Pages: 343-347
• [Journal Article] Hybrid-density functional study of magnetism and ligand control in Ni_9 complexes (2006)
  • Author(s): M. Shoji, K. Koizumi, T. Hamamoto, Y. Kitagawa, S. Yamanaka, M. Okumura and K. Yamaguchi
  • Journal Title: Chem. Phys. Lett. 421 Pages: 483-487
• [Presentation] Second Derivative of Approximately Spin-Projected Energy (AP-hessian) for Diatomic Singlet Diradicals (2008)
  • Author(s): Y. Kitagawa, T. Saito, Y. Nakanishi, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
  • Organizer: 49^<th> Sanibel symposium
  • Year and Date: 20080300
• [Presentation] Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins (2008)
  • Author(s): T. Saito, Y. Nakanishi, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
  • Organizer: 49^<th> Sanibel symposium
  • Year and Date: 2008-03-01
• [Presentation] Multireference density functional study of atomic and molecular magnetic systems (2007)
  • Author(s): K. Yamaguchi
  • Organizer: ICCMSE
  • Place of Presentation: Corfu, Greece
  • Year and Date: 2007-09-25
• [Presentation] Influence of Ionization State of Coeleneterazine on Bioluminescent Activity of Aequorin (2006)
  • Author(s): H. Isobe, S. Kuramitsu, K. Yamaguchi
  • Organizer: ICQC
  • Place of Presentation: Kyoto, Japan
  • Year and Date: 2006-05-25
• [Presentation] Electric structure and reactivity of multicenter manganese oxides in the photosynthesis II systems (2006)
  • Author(s): K. Yamaguchi, H. Isobe, S. Yamanaka, K. Nakata, R. Takeda, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura
  • Organizer: ICQC
  • Place of Presentation: Kyoto
  • Year and Date: 2006-05-25
• [Book] K. Scharnburg Ed. Elsevier (2006)
  • Author(s): K. Yamaguchi, Y. Kitagawa, S. Yamanaka, D. Yamaki, T. Kawakami, M. Okumura, H. Nagao and S. K. Kruchinin
  • Publisher: First Principle Calculations of Effective Exchange Integrals for Copper Oxides and Isoelectronic Species, in NATO Series
• [Book] Carbon Magnet, Elsevier (2006)
  • Author(s): K. Yamaguchi, S. Yamanaka and Y. Kitagawa, F. Palacio et.al.Eds
  • Total Pages: 201-228
  • Publisher: The nature of effective exchange interactions