2002 Fiscal Year Annual Research Report

有機強磁性結晶の量子化学による先験的結晶構造モデリング

Research Project

Project/Area Number	13740396
Research Institution	Osaka University
Principal Investigator	川上貴資大阪大学, 大学院・理学研究科, 助手 (30321748)
Keywords	結晶構造モデリング / 有機強磁性体 / 有機超伝導体 / 有機磁性金属 / 有効交換積分 / トランスファー積分
Research Abstract	有機磁性体への科学的興味が増大し、特異な物性が求められるようになったが、それとともに、磁性分子の結晶パッキングの先験的予測を行う必要性が生じてきた。そこで本研究では、有機強磁性物質の結晶構造を、量子化学計算を中心とした理論計算を駆使して予測する、「結晶構造モデリング」手法の開発を目的として研究を遂行した。平成14年度は、前年度の成果を駆使しつつ、実際に強磁性転移温度を上昇させることを目指し理論計算による新規磁性物質の創出を行った。更に、得られた結晶に関して、量子化学計算による磁気的相互作用の解析を行った。つまり、これら新規有機材料の一つとして期待され、多様な物質系が提案され続けてきた有機磁性体への科学的興味をより確実に具現化することに着眼した。この目的のために、まずモデル系での議論を進め、可能性の強い系の探索を行った。具体的には、(1)非局在電子による磁性体(TCNQ等)、(2)磁性・伝導性融合系(TTF-NN等)、(3)加圧下での磁性体(p-NPNN等)等である。更に、前年度の成果の適用を行い、これらのモデルから結晶構造の予測を行った。加えて、これらに量子化学計算を適用し、磁気的相互作用の大小や方向性等を詳細に解析した。

Research Products

(13 results)

All Other

All Publications (13 results)

[Publications] T.Kawakami, et al.(1st author): "Theoretical studies on magnetic properties of TCNQ organic crystals with ab initio and DFT methods"Mol. Cryst. Liq. Cryst.. 376. 411-416 (2002)
[Publications] T.Kawakami, et al.(1): "Theoretical investigation of magnetic parameters in two-dimensional sheets of pure organic BEDT-TIF and BETS molecules by using ab initio MO and DFT methods"Molecular Physics. 100. 2641-2652 (2002)
[Publications] T.Kawakami, et al.(1): "Theoretical studies on p-d magnetic interaction between BETS donor and transition metal halides in κ-BETS_2MX_4 crystal"Mol. Cryst. Liq. Cryst.. 379. 489-494 (2002)
[Publications] T.Kawakami, et al.(1): "Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods"Synthetic Metals. (印刷中).
[Publications] T.Kawakami, et al.(1): "Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals"Mol. Cryst. Liq. Cryst.. (印刷中).
[Publications] T.Kawakami, et al.(1): "Theoretical studies on magnetic interactions in many types of organic donor salts : BEDT-TIF, BETS, TMTTF and TMTSF"Polyhedron. (印刷中).
[Publications] K.Yamaguchi, et al.(2): "Analytical and ab inito studies of effective exchange interactions, polyadical character unpaired electron density and information entropy in radical cluster (R) ; allyl radical cluster (N=2-10) and hydrogen radical cluster (N-30)"Int. J. Quant. Chem.. 90. 370-385 (2002)
[Publications] K.Kitagawa, et al.(2): "Instability of a system and its estimation in terms of the hybrid density functional theory mathod : a magnetic effective density functional (MEDF) approach"Molecular Physics. 100. 1829-1838 (2002)
[Publications] T.Ishida, et al.(2): "Antiterromagnetic coupling of transition metal spins across pyrimidine and pyrazine bridges in dinuclear manganese(II), cobalt(II), nickes(II), and copper(II) 1,1,1,5,5,5-hexanfluoropentane-2,4-dionate complexes"J. Chem. Soc., Dalton Trans.. 3177-3186 (2002)
[Publications] Y.Yamashita, et al.(2): "Theoretical studies on effective parameters for onic radical clusters : possibility of organic magnetic metals"Synthetic Metals. (印刷中).
[Publications] T.Taniguchi, et al.(2): "Theoretical studies of intra-and intermolecular magnetic interactions of organic polydradicals with S=1, 2/3 and 2 spin sites"Synthetic Metals. (印刷中).
[Publications] Y.Kitagawa, et al.(3): "Theoretical studies on magnetic interactions of aligned tetrametal system by using hybrid density functional method"Mol. Cryst. Liq. Cryst.. 376. 347-352 (2002)
[Publications] 中村晃, 山口兆他: "Organometallic Conjugation"(株)講談社サイエンティフィク. 351 (2003)

2002 Fiscal Year Annual Research Report

有機強磁性結晶の量子化学による先験的結晶構造モデリング

Principal Investigator

川上 貴資 大阪大学, 大学院・理学研究科, 助手 (30321748)

Research Products

[Publications] T.Kawakami, et al.(1st author): "Theoretical studies on magnetic properties of TCNQ organic crystals with ab initio and DFT methods"Mol. Cryst. Liq. Cryst.. 376. 411-416 (2002)

[Publications] T.Kawakami, et al.(1): "Theoretical investigation of magnetic parameters in two-dimensional sheets of pure organic BEDT-TIF and BETS molecules by using ab initio MO and DFT methods"Molecular Physics. 100. 2641-2652 (2002)

[Publications] T.Kawakami, et al.(1): "Theoretical studies on p-d magnetic interaction between BETS donor and transition metal halides in κ-BETS_2MX_4 crystal"Mol. Cryst. Liq. Cryst.. 379. 489-494 (2002)

[Publications] T.Kawakami, et al.(1): "Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods"Synthetic Metals. (印刷中).

[Publications] T.Kawakami, et al.(1): "Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals"Mol. Cryst. Liq. Cryst.. (印刷中).

[Publications] T.Kawakami, et al.(1): "Theoretical studies on magnetic interactions in many types of organic donor salts : BEDT-TIF, BETS, TMTTF and TMTSF"Polyhedron. (印刷中).

[Publications] K.Kitagawa, et al.(2): "Instability of a system and its estimation in terms of the hybrid density functional theory mathod : a magnetic effective density functional (MEDF) approach"Molecular Physics. 100. 1829-1838 (2002)

[Publications] T.Ishida, et al.(2): "Antiterromagnetic coupling of transition metal spins across pyrimidine and pyrazine bridges in dinuclear manganese(II), cobalt(II), nickes(II), and copper(II) 1,1,1,5,5,5-hexanfluoropentane-2,4-dionate complexes"J. Chem. Soc., Dalton Trans.. 3177-3186 (2002)

[Publications] Y.Yamashita, et al.(2): "Theoretical studies on effective parameters for onic radical clusters : possibility of organic magnetic metals"Synthetic Metals. (印刷中).

[Publications] T.Taniguchi, et al.(2): "Theoretical studies of intra-and intermolecular magnetic interactions of organic polydradicals with S=1, 2/3 and 2 spin sites"Synthetic Metals. (印刷中).

[Publications] Y.Kitagawa, et al.(3): "Theoretical studies on magnetic interactions of aligned tetrametal system by using hybrid density functional method"Mol. Cryst. Liq. Cryst.. 376. 347-352 (2002)

[Publications] 中村晃, 山口兆他: "Organometallic Conjugation"(株)講談社サイエンティフィク. 351 (2003)

川上貴資大阪大学, 大学院・理学研究科, 助手 (30321748)