在相变素化物中的化学结合
P C Müller1, S R Elliott2, R Dronskowski1
1Lehrstuhl für Festkörper- and Quantenchemie, Institut für Anorganische Chemie, RWTH Aachen University, D-52056 Aachen, Germany.
概括
换相记忆材料 (PCM) 使用富含电子的,高价键,而不是缺乏电子的元价键. 我们的计算证实了PCM中的这种结合性质,这对于理解它们的功能至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料科学科学 计算材料科学
背景情况:
- 阶段变换内存 (PCM) 材料对于数据存储技术至关重要.
- 在PCM材料中的化学结合已经引起了讨论,其中包括"缺电子" (代价) 和"富电子" (高价,多中心) 结合的描述.
- 了解这些债券的精确性质对于优化PCM绩效至关重要.
研究的目的:
- 在PCM材料中明确区分"超价"和"超价"的粘合类型.
- 确定PCM的精确电子结构和粘合特性.
- 为了澄清关于PCM中化学键的性质的长期争论.
主要方法:
- 使用先进的计算计算来分析化学键.
- 该研究区分了电子缺乏和电子丰富的结合场景.
- 分析的重点是邻近原子之间的电荷转移 (ET) 和共享电子 (ES).
主要成果:
- 计算最终表明,PCM材料表现出富含电子的,3中心-4电子 (3c-4e) "高价"键.
- 该研究表明,PCM材料没有"元价"键,也没有电子缺陷.
- 简单的费用转移图 (ET与ES) 被认为不足以区分"代价"和"高价"债券.
结论:
- 阶段变换记忆材料中的化学结合无疑是富含电子的,是"高价值"或多中心类型的.
- 这一发现解决了关于PCM结合的辩论,突出了单对电子的作用.
- 在PCM中准确地描述粘接对于下一代电子设备的开发至关重要.
关键词:
石墨烯基材料是一种石墨烯基材料.化学结合 化学结合 化学结合密度函数计算 密度函数计算富含电子的多中心 (高价) 结合.代价性是指代价性的.阶段变换材料是相位变换的材料.分子中的原子量子理论 (QTAIM)更多相关视频
06:44From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
69.0K
04:09Demonstrating the Simplicity and In Situ Temperature Monitoring of the Mechanochemical Synthesis of Metal Chalcogenides Suitable for Thermoelectrics
Published on: August 30, 2024
346
相关概念视频
02:48Ionic Bonding and Electron Transfer
41.5K
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.
41.5K
02:37Types of Chemical Bonds
75.8K
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.
75.8K
03:35Hybridization of Atomic Orbitals II
32.2K
sp3d and sp3d 2 Hybridization
32.2K
03:24Hybridization of Atomic Orbitals I
47.0K
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...
47.0K
02:32Bonding in Metals
47.2K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.
47.2K
02:42Ionic Crystal Structures
14.3K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.3K