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相关概念视频

Metallic Solids02:37

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...
Structures of Solids02:22

Structures of Solids

Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
Electron Configurations02:46

Electron Configurations

Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p, 4s,...
Naming Enantiomers02:21

Naming Enantiomers

The naming of enantiomers employs the Cahn–Ingold–Prelog rules that involve assigning priorities to different substituent groups at a chiral center. Each enantiomer, being a distinct molecule, is assigned a unique name by the Cahn–Ingold–Prelog (CIP) rules, also called the R–S system. The prefix R- or S- attached to the chiral centers in an enantiomer is dependent on the spatial arrangement of the four substituents on the chiral center. The R–S system essentially comprises three steps:...
Coordination Number and Geometry02:57

Coordination Number and Geometry

For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...

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相关实验视频

Updated: Jun 6, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
10:52

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

来自第一原则计算的二元合金中的有序结构.

Ohad Levy1, Michal Jahnátek, Roman V Chepulskii

  • 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.

Journal of the American Chemical Society
|December 15, 2010
PubMed
概括
此摘要是机器生成的。

合金数据很稀疏. 有关合金的数据很稀疏. 综合的第一原理计算预测了28个过渡金属系统中的20个系统的稳定结构,揭示了许多未报告的化合物,并表明需要对理解进行修订.

更多相关视频

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
10:51

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

Published on: April 10, 2015

Sputter Growth and Characterization of Metamagnetic B2-ordered FeRh Epilayers
12:20

Sputter Growth and Characterization of Metamagnetic B2-ordered FeRh Epilayers

Published on: October 5, 2013

相关实验视频

Last Updated: Jun 6, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
10:52

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
10:51

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes

Published on: April 10, 2015

Sputter Growth and Characterization of Metamagnetic B2-ordered FeRh Epilayers
12:20

Sputter Growth and Characterization of Metamagnetic B2-ordered FeRh Epilayers

Published on: October 5, 2013

科学领域:

  • 材料科学 材料科学 材料科学
  • 计算材料科学科学 计算材料科学
  • 固态化学 固态化学

背景情况:

  • (Re) 对于催化和超级合金至关重要.
  • 现有的关于Re二元合金的实验和计算数据是有限的.
  • 只有很少一部分Re过渡金属系统的特征是很好的.

研究的目的:

  • 为了全面研究二元过渡金属合金的相稳定性.
  • 用理论计算预测稳定的有序结构.
  • 为了确定潜在的新化合物,并修订目前对Re合金系统的理解.

主要方法:

  • 使用高通量第一原则计算.
  • 研究了28个不同的过渡金属二进制系统.
  • 将理论预测与现有实验数据进行比较.

主要成果:

  • 在 28 个研究的 Re 系统中,在 20 个中预测了稳定的有序结构.
  • 在以前描述的系统中复制了所有已知的化合物.
  • 确定了几种可能未报告的稳定化合物.
  • 确定了8个系统,预计不会形成任何稳定的化合物.

结论:

  • 理论预测显示,形成化合物的Re合金系统数量明显高于以前所知的数量.
  • 需要对目前对合金相位图的理解进行广泛的修订.
  • 结合理论和实验方法对于准确的合金表征至关重要.