2つの原型ハイブリッドの有機-無機ペロブスキットにおけるフェロ電気の起源
Kai Li1, Zhi-Gang Li1, Jun Xu1
1School of Materials Science and Engineering & Tianjin Key Laboratory of Metal and Molecule-Based Material Chemistry, Nankai University, Tianjin 300350, China.
Journal of the American Chemical Society
|January 10, 2022
まとめ
振動エントロピーは,ハイブリッドの有機-無機ペロブスキート (HOIP) で鉄電遷移を駆動する. これらの原子動態を理解することは,高度なフェロ電気アプリケーションのためのHOIPを操作する鍵です.
科学分野:
- 材料科学
- 固体物理学
- クリスタルグラフィー
背景:
- ハイブリッド・オーガニック・インオーガニック・ペロブスキート (HOIP) は,高い性能と合成の容易さにより有望な鉄電性材料である.
- HOIPにおけるフェロ電気的移行の根本的な熱力学的メカニズムについては,さらなる調査が必要である.
研究 の 目的:
- 異動性[CH3) 2NH2][Mn(N3) 3および秩序-乱雑性[CH3) 2NH2][Mn(HCOO) 3型HOIPにおける鉄電相変化の性質を明らかにする.
- これらの材料における鉄電性を支配する主要な熱力学的要因を特定する.
主な方法:
- 空間的に解析された構造分析
- Ab initio 格子ダイナミクスの計算
主要な成果:
- [CH3) 2NH2] [Mn ((N3) 3の鉄電変遷は,ペロブスキート網の振動エントロピーの変化によって引き起こされる.
- 振動エントロピーの変化とA位回転エントロピーの変化は, [{CH3) 2NH2][Mn{HCOO) 3の鉄電過渡に大きく寄与する.
- 局所および拡張格子変動を含む原子ダイナミクスは,HOIPにおける鉄電力の決定的な役割を果たします.
結論:
- この研究は,格子振動とAサイトダイナミクスがHOIPのフェロ電気的移行に不可欠であることを明らかにしています.
- 発見は,HOIPの原子,電子,音声自由度を操作して,鉄電性の性質を設計する可能性を強調しています.
関連する概念動画
01:31Ferromagnetism
2.5K
Materials like iron, nickel, and cobalt consist of magnetic domains, within which the magnetic dipoles are arranged parallel to each other. The magnetic dipoles are rigidly aligned in the same direction within a domain by quantum mechanical coupling among the atoms. This coupling is so strong that even thermal agitation at room temperature cannot break it. The result is that each domain has a net dipole moment. However, some materials have weaker coupling, and are ferromagnetic at lower...
2.5K
03:24Hybridization of Atomic Orbitals I
50.3K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
50.3K
01:27π Electron Effects on Chemical Shift: Overview
1.2K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.2K
01:17Pericyclic Reactions: Introduction
8.6K
Pericyclic reactions are organic reactions that occur via a concerted mechanism without generating any intermediates. The reactions proceed through the movement of electrons in a closed loop to form a cyclic transition state, where rearrangement of the σ and π bonds yields specific products.
Pericyclic reactions can be classified into three categories: electrocyclic reactions, cycloaddition reactions, and sigmatropic rearrangements. Electrocyclic reactions and sigmatropic...
Pericyclic reactions can be classified into three categories: electrocyclic reactions, cycloaddition reactions, and sigmatropic rearrangements. Electrocyclic reactions and sigmatropic...
8.6K
01:26Thermal and Photochemical Electrocyclic Reactions: Overview
2.5K
Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
2.5K
02:52Stereoisomerism
12.6K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
12.6K