Bcc和Fcc过渡金属和合金:Jahn-Teller效应在解释它们的理想结构和扭曲结构方面发挥着核心作用
1Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, New York 14853-1301, USA.
Journal of the American Chemical Society
|April 25, 2002
概括
我们确定了驱动过渡金属体中心立方体 (bcc) 和面中心立方体 (fcc) 结构的电子因素. 一个新的紧密结合功能,DeltaE ((星),解释了这些结构偏好和不稳定性.
科学领域:
- 固态物理和化学 固态物理和化学
- 材料科学是一种材料科学.
- 计算材料的设计设计.
背景情况:
- 过渡金属通常形成体中心立方体 (bcc) 和面中心立方体 (fcc) 晶体结构.
- 了解这些结构的电子起源对于材料设计至关重要.
研究的目的:
- 分析决定过渡金属中bcc和fcc结构的能量优势的电子因素.
- 开发一种用于将电子结构与晶体结构变形连接的理论工具.
主要方法:
- 量密度函数理论 (DFT) 的计算.
- 质量紧固结合 (TB) 的计算.
- 开发了一种新型的紧密结合函数DeltaE ((恒星),用于分析波向量恒星内的电子转移效应.
主要成果:
- 德尔塔E ((星) 函数成功地合理化了bcc和fcc结构之间的能量差异.
- 确定了导致bcc (每原子7-9个价值电子) 和fcc (每原子5-6个价值电子) 系统不稳定的特定轨道.
- 解释了 bcc 和 fcc 结构在过渡金属元素和合金中的普遍性.
结论:
- 德尔塔E (恒星) 函数提供了一个轨道视角,以确定结构的变形.
- 电子结构,特别是波向量恒星内的电子转移,决定了bcc和fcc相的稳定性.
- 基于对称性损失的金属结构理论为材料行为提供了新的见解.
更多相关视频
08:44Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
08:55Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
相关概念视频
Bonding in Metals
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”.
Valence Bond Theory
Overview of Valence Bond Theory
Metallic Solids
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
Lattice Centering and Coordination Number
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
Types of Unit Cells
Imagine taking a large number of identical...
Valence Bond Theory
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...
Crystal Field Theory - Octahedral Complexes
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...
