コバルトの化学空間の領域を最大級の磁性アニソトロピーで図形化:計算による高通量研究
Lorenzo A Mariano1, Vu Ha Anh Nguyen1, Valerio Briganti1
1School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland.
Journal of the American Chemical Society
|November 27, 2024
まとめ
研究者は数千個のコバルト複合体を 計算的にスクリーニングして 新しい単一分子磁石を発見しました 磁気アニソトロピーの記録を更新した 化合物は前述の2座標の線形構造を超えています
科学分野:
- 材料科学
- 量子化学について
- 固体物理学
背景:
- 磁性アニソトロピーは永久磁石にとって非常に重要であり,磁気のリラックスに影響を与えます.
- コバルト (II) 協調化合物は,特に低協調設定では,単分子磁石 (SMM) の主要なプロトタイプである.
- SMMのためのコバルトの化学空間は未熟であり,新しい高アニゾトロピー物質を隠している可能性があります.
研究 の 目的:
- 新しい SMM のためのコバルトの化学空間を計算的に探求する.
- 大量の磁性アニソトロピーを持つ新しいコバルト調整化合物を特定する.
- SMMデザインの既存のパラダイムに挑戦する
主な方法:
- コバルト (II) 複合体の計算式高通量スクリーニング
- 約15,000の新しいコバルト (II) 複合体の多様なデータセットの自動組み立て.
- マルチリファレンス・アブ・イニシオ・メソッドによる特徴付け
主要な成果:
- 特定された100以上のコバルト (II) 化合物は,既知の主要なSMMと同等またはそれ以上の磁性アニソトロピーを示しています.
- 4つ以上の座標数を持つ複合体で記録的な磁性アニソトロピーの発見
- 高磁性アニソトロピーは非線形,高調整コバルト複合体で達成可能であることを示す.
結論:
- コンピューターによるスクリーニングは新しいSMMの発見に有効です.
- 高アニソトロピーのコバルトSMMの確立された設計原則は改定する必要があります.
- 高調整のコバルト複合体は,高度な磁気材料のための有望な道を提供します.
さらに関連する動画
08:40Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
3.5K
06:53Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
1.9K
関連する概念動画
03:02Colors and Magnetism
11.5K
Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
11.5K
02:42Valence Bond Theory
8.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.5K
02:58Crystal Field Theory - Octahedral Complexes
26.2K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.2K
01:08NMR Spectroscopy: Spin–Spin Coupling
1.3K
The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
1.3K
01:27Inductive Effects on Chemical Shift: Overview
1.1K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
1.1K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
41.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
41.5K