在聚化物和相变材料中结合的量子化学相似性
Jan Hempelmann1, Peter C Müller1, Linda Reitz1
1Institute of Inorganic Chemistry, RWTH Aachen University, D-52056 Aachen, Germany.
Inorganic chemistry
|November 21, 2023
概括
这项研究使用DFT量化了多化物中的多中心结合,揭示了其在结构和稳定性中的作用. 这种结合机制也存在于相变材料中,如Ge-Sb-Te.
科学领域:
- 固态化学 固态化学
- 计算材料科学 计算材料科学
- 化学结合理论 化学结合理论
背景情况:
- 共价化学键通常涉及两个中心的两个电子 (2c-2e) 键.
- 富含电子的多中心结合,特别是三中心四电子 (3c-4e) 相互作用,解释了某些化合物的结构和稳定性,特别是interhalogenics.
- 阿尔科克的"二次"结合概念为理解这种相互作用提供了定性框架.
研究的目的:
- 为了数值量化多中心 (高价) 结合在固态聚化物中的影响.
- 将聚化物中的结合行为与已建立的定性结合理论联系起来.
- 研究这些粘合原理在工业重要相变材料中的相关性.
主要方法:
- 周期密度函数理论 (DFT) 的计算.
- 当地轨道波函数分析.
- 预计力常数分析.
主要成果:
- 在多化物中多中心 (高价) 结合的数值定量.
- 在聚化物中观察到的结合与阿尔科克的"二次"结合理论之间建立了联系.
- 在聚化物和Ge-Sb-Te相变材料中确定了类似的底层化学结合原理.
结论:
- 多中心结合显著影响固态聚化的结构和稳定性.
- 聚化的结合特性与Ge-Sb-Te相变材料的结合特性有相似之处.
- 这项研究为材料中的化学结合提供了更深入的理解,并具有潜在的技术应用.
相关概念视频
Hybridization of Atomic Orbitals II
32.3K
sp3d and sp3d 2 Hybridization
32.3K
Bond Polarity, Dipole Moment, and Percent Ionic Character
28.9K
Bond Polarity
28.9K
Molecular Orbital Theory II
19.2K
Molecular Orbital Energy Diagrams
19.2K
Ionic Bonding and Electron Transfer
41.6K
Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
41.6K
Valence Bond Theory
8.6K
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...
8.6K
Types of Chemical Bonds
75.9K
Chemical bonding theories were pioneered by American chemist Gilbert N. Lewis. He developed a model called the Lewis model to explain the type and formation of different bonds. Chemical bonding is central to chemistry; it explains how atoms or ions bond together to form molecules. It explains why some bonds are strong and others are weak, or why one carbon bonds with two oxygens and not three; why water is H2O and not H4O.
75.9K


