Theoretical studies of magnetic anisotropy and spin chirality

• 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
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥16,000,000 (Direct Cost: ¥14,500,000、Indirect Cost: ¥1,500,000); Fiscal Year 2008: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000); Fiscal Year 2007: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000); Fiscal Year 2006: ¥9,500,000 (Direct Cost: ¥9,500,000)
• 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 / 軌道 / スピン / 電荷 / 近似遮蔽 / エネルギー勾配法 / ヘモシアニン / 鉄イオウ錯体 / P450 / ジャロシンスキー-守谷パラメータ / スピン軌道相互作用 / 第一原理計算 / 一般化スピン軌道(GSO) / スピンフラストレーション / 単分子磁石 / ノンコリニアー磁性 / MnCu二核錯体 / DおよびE値 / ジャロシンスキー・守谷項 / カイラル磁石

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] Theoretical studies on the structure and effective exchange integral (Jab) 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
  • Peer Reviewed
• [Journal Article] BS DFT and BS HDFT studies of Cr-Cr sextuple bond from the view point of electron correlation effects (2008)
  • Author(s): Y. Kitagawa, Y. Nakanishi, T. Saito, T. Kawakami, M. Okumura, K. Yamaguchi
  • Journal Title: Int. J. Quant. Chem., 108 (2008)2888-2895 108 Pages: 2888-2895
  • Peer Reviewed
• [Journal Article] DFT study for the heterojunction effect in the precious metal clusters (2008)
  • Author(s): M. Okumura, M. Kinoshita, H. Yabushita, Y. Kitagwa, T. Kawakami, K. Yamaguchi
  • Journal Title: Int. J. Quant. Chem. 108 Pages: 3010-3018
  • Peer Reviewed
• [Journal Article] Resonating broken symmetry CI approach for ion-radical systems : comparison with UHF, hybrid-DFT and CASSCF-DFT (2008)
  • Author(s): S. Nishihara, S. Yamanaka, T. Ukai, K. Nakata, K. Kusakabe, Y. Yonezawa, H. Nakamura, T. Takada, K. Yamaguchi
  • Journal Title: Int. J. Quant. Chem. 108 Pages: 2966-2977
  • Peer Reviewed
• [Journal Article] Extended Hartree-Fock theory of chemical reactions. VIII. Hydroxylation reactions of chemial reactions by P450 (2008)
  • Author(s): H. Isobe, S. Nishihara, M. Shoji, S. Yamanaka, J. Shimada, M. Hagiwara, K. Yamaguchi
  • Journal Title: Int. J. Quant. Chem. 108 Pages: 2991-3009
  • Peer Reviewed
• [Journal Article] Theory of chemical bonds in metalloenzymes XI. Full geometry optimization and vibration analysis of porphyrin iron-oxo species (2008)
  • Author(s): M. Shoji, H. Isobe, T. Saito, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura. K. Yamaguchi
  • Journal Title: Int. J. Quant. Chem. 108 Pages: 2950-2965
  • Peer Reviewed
• [Journal Article] Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters (2008)
  • Author(s): Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
  • Journal Title: Jnt. J. Quant. Chem. 108 Pages: 2881-2887
  • Peer Reviewed
• [Journal Article] Theoretical Studies on Electronic Structures and Chemical Indices of the Active Site of Oxygenated and Deoxygenated Hemerythrin (2008)
  • Author(s): Y. Takano, H. Isobe, K. Yamaguchi
  • Journal Title: Bull. Chem. Soc. Jpn. 81 Pages: 81-102
  • NAID: 10020139464
  • Peer Reviewed
• [Journal Article] Theoretical investigation of the magnetic interactions of Ni_9 complexes (2008)
  • Author(s): M. Shoji, Y Kitagawa, T . Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
  • Journal Title: J. phys. Chem A. 112 Pages: 4020-4028
  • Peer Reviewed
• [Journal Article] Regulation Mechanism of Spin-Orbit Coupling in Charge-Transfer-Induced Luminescence of Imidazopyrazinone Derivatives (2008)
  • Author(s): H. Isobe, S. Yamanaka, S. Kuramitsu, K. Yamaguchi
  • Journal Title: J. Am. Chem. Soc. 130 Pages: 132-149
  • Peer Reviewed
• [Journal Article] N-bands Hubbard models IV. Copmparisons of electron- or hole-doped quatemary oxypictides LaOMPn superconductors with cuprates (2008)
  • Author(s): K. Yamaguchi, S. Yamanaka, H. Isobe, M. Hagihara, D. Yamaki, M. Nishihara, Y. Kitagawa, T. Kawakami, M. Okumura
  • Journal Title: Int. J. Quant. Chem. 108 Pages: 3016-3041
  • Peer Reviewed
• [Journal Article] Theory of Chemical Bonds in Metalloenzymes. VII. Hybrid-Density Functional Theory Studies on the Electronic Structures of P45 (2008)
  • Author(s): M. Shoii, H. Isobe, T. Saito, H. Yabushita, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, M. Hagiwara, K. Yamaguchi
  • Journal Title: Int. J. Quant. Chem. 108 Pages: 631-650
  • Peer Reviewed
• [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
  • NAID: 10019744092
• [Journal Article] Ab initio calculation of the Dzyalonshinski-Moriya parameters: spin orbit GSO-HF, DFT and CI approaches. (2007)
  • Author(s): R. Takeda
  • Journal Title: International Journal of Quantum Chemistry 107 Pages: 1328-1334
  • Peer Reviewed
• [Journal Article] A CAS-DFT study of fundamental degenerate and nearly degenerate systems. (2007)
  • Author(s): T. Ukai
  • Journal Title: Molecular Physics 105 Pages: 2667-2679
  • Peer Reviewed
• [Journal Article] A self-consistent first-principles calculation scheme for correlated electron systems. (2007)
  • Author(s): K. Kusakabe
  • Journal Title: Journal of Physics: Condensed Matter 19 Pages: 445009-445009
  • Peer Reviewed
• [Journal Article] Ab initio calculation of the Dzyaloshinskii-Moriya parameters : Spin-Orbit GSO-HF, DFT and CI approaches. (2007)
  • Author(s): R.Takeda et al.
  • Journal Title: Int. J. Quant. Chem 107 Pages: 1328-1334
• [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
• [Journal Article] Multireterence density functional theory with orbital-dependent correlation corrections (2006)
  • Author(s): S.Yamanaka et al.
  • Journal Title: Int. J. Quant. Chem. 106 Pages: 3312-3324
• [Journal Article] CASSCF version of density functional theory (2006)
  • Author(s): K.Nakata
  • Journal Title: Int. J. Quant. Chem. 106 Pages: 3325-3333
• [Journal Article] Resonating broken-symmetry approach to biradicals and polyradicals (2006)
  • Author(s): R.Takeda et al.
  • Journal Title: Int. J. Quant. Chem. 106 Pages: 3303-3311
• [Journal Article] A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems (2006)
  • Author(s): M.Shoji et al.
  • Journal Title: Chem. Phys. Lett. 432 Pages: 343-347
• [Journal Article] Hybrid-density functional study of magnetism and ligand control in Ni9 complexes (2006)
  • Author(s): M.Shoji et al.
  • Journal Title: Chem. Phys. Lett. 421 Pages: 483-487
• [Journal Article] Theoretical calculations of magnetic interactions in frustrated antiferromagnetic cluster (2006)
  • Author(s): T.Kawakami
  • Journal Title: Mol. Cryst. Liq. Cryst. 455 Pages: 135-141
• [Journal Article] Theoretical study on the second hyperpolarizabilities of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio MO and the density functional theory methods. (2006)
  • Author(s): S.Yamada et al.
  • Journal Title: Synthetic Metals 156 Pages: 375-378
• [Journal Article] Recent development of multireference density functional theory (2006)
  • Author(s): S.Yamanaka et al.
  • Journal Title: Chem. Lett. 35 Pages: 242-247
• [Journal Article] A hybrid density-functional study of the one-dimensional ferromagnetic ordering of (BDTA)[Ni(mnt)_2] (2006)
  • Author(s): T.Taniguchi et al.
  • Journal Title: Chem. Phys. Lett. 420 Pages: 397-400
• [Journal Article] N-band hubbard models. III. Boson-fermion and interaction-boson models for high-T-c superconductivity (2006)
  • Author(s): K.Yamaguchi et al.
  • Journal Title: Int. J. Quant. Chem. 106 Pages: 1052-1075
• [Journal Article] Quantum dynamics or exciton recurrence motion in dendritic molecular aggregates (2006)
  • Author(s): H.Nitta et al.
  • Journal Title: J. Photochem. Photobio. A-Chem. 178 Pages: 264-270
• [Presentation] Instability in Chemical Bonds -from broken-symmetry (BS)single-reference (SR) to symmetry-adapted (SA) multi-reference (MR)approaches to strongly correlated electron systems (2008)
  • Author(s): K. Yamaguchi, H. Isobe, S. Yamanaka
  • Organizer: International Conference Computational Methods in Science and Engineering (ICCMSE)2008
  • Place of Presentation: Greece, Crete
  • Year and Date: 2008-09-26
• [Presentation] Instability in Chemical Bonds -from broken-symmetry (BS) single-reference (SR) to symmetry-adapted (SA) multi-reference (MR) approaches to strongly correlated electron systems (2008)
  • Author(s): K. Yamaguchi, H. Isobe, S. Yamanaka
  • Organizer: 2^<nd> Annual Meeting between Concepts in Chemistry and Quantum Chemistry
  • Place of Presentation: Sweden, Valadalen
  • Year and Date: 2008-08-27
• [Presentation] Theoretical Studies of Charge- Transfer Luminescence in Molecular and Biomolecular Systems (2008)
  • Author(s): K. Yamaguchi, H. Isobe, S. Yamanaka
  • Organizer: 15^<th> International Symposium on Bio luminescenceand Chemi luminescence
  • Place of Presentation: China, Shanghai
  • Year and Date: 2008-05-13
• [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] 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
• [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] Multireference density functional study of atomic and molecular magnetic systems (2007)
  • Author(s): K. Yamaguchi
  • Organizer: International Conference of Computational Methods in Science and Engineering (ICCMSE2007)(招待講演)
  • 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
  • Publisher: The nature of effective exchange interactions