| Project/Area Number |
21F51029
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| Research Category |
Grant-in-Aid for JSPS Fellows
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| Allocation Type | Single-year Grants |
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| Section | 外国 |
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| Review Section |
Basic Section 32010:Fundamental physical chemistry-related
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| Research Institution | Tokyo Metropolitan University |
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Principal Investigator |
波田 雅彦 東京都立大学, 理学研究科, 教授 (20228480)
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| Co-Investigator(Kenkyū-buntansha) |
KUDUVA RADHAKRISHNAN VIGNESH 東京都立大学, 理学(系)研究科(研究院), 外国人特別研究員
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| Project Period (FY) |
2021-11-18 – 2023-03-31
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| Project Status |
Completed (Fiscal Year 2021)
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| Budget Amount *help |
¥2,300,000 (Direct Cost: ¥2,300,000)
Fiscal Year 2021: ¥1,200,000 (Direct Cost: ¥1,200,000)
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| Keywords | 磁気物性 / 単分子磁石 / 金属錯体 / Spin-Hamiltonian |
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| Outline of Research at the Start |
情報ストレージデバイスおよびQビットコンポーネントの作成を実現するためには、高温で磁荷を保持する単核遷移金属若しくはランタニド分子によって単一イオン磁石（SIM）を作成することがひとつの手段となります。しかし、これらのSIMの動作温度は、実用化には不充分であるので、磁気的動作を制御できるような分子環境を注意深く設計する必要があります。精密な量子化学計算と簡便なスピンハミルトニアンを組み合わせた革新的なアプローチによって磁気特性を予測する方法を採用することが望まれます。提案された分子ベースのSIMは最良の磁気特性材料の予測に貢献し、最終的な目標である室温SIMの実現が期待されます。
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| Outline of Annual Research Achievements |
Our proposed research theme is modeling of spin-Hamiltonian parameters (zero-field splitting (D) and g-tensors) of transition metal (TM) and lanthanide (Ln) metal complexes using computational tools to understand their single-molecule magnetic (SMM) behavior. In this regard, nearly thirty model complexes such as two-, and three-coordinate divalent metal complexes of Fe, Co, and Ni, and Ln(III) complexes using bulky ligands have been optimized using Density Functional Theory (DFT) methods with B3LYP functional by GAUSSIAN 16 program. These optimization studies were very important to test the proposed theoretical protocols and, in some cases, lead to revision of our presented strategies earlier. Among the optimized molecules, I performed the ab initio CASSCF calculations on four molecules. For two Zn(II)-Ln(III) complexes, I have theoretically proven how a diamagnetic Zn(II) ion can help to enhance the energy barrier of lanthanide ions. For two Co(II) complexes, I have attempted to understand their origin of magnetic anisotropy in order to realize their SMM behavior. These results are discussed briefly here.
(i) Zn(II)-Ln(III) complexes (Ln = Dy (1) and Tb (2)): Experimental measurement reveals SMM behavior for Dy complex and no SMM behavior for Tb complex.
(ii) Co(II) (mononuclear (3) and dinuclear (4)) complexes: CASSCF calculations were performed to rationalize origin of magnetic anisotropy by computing g- and D-tensors for complexes 3 and 4 and to compute the magnetic exchange between the Co ions in 4, DFT calculations were performed.
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| Research Progress Status |
翌年度、交付申請を辞退するため、記入しない。
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| Strategy for Future Research Activity |
翌年度、交付申請を辞退するため、記入しない。
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