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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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...
28.4K
Ionic Crystal Structures02:42

Ionic Crystal Structures

15.7K
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...
15.7K
Metallic Solids02:37

Metallic Solids

19.6K
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....
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

45.3K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

25.1K
An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

10.3K
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...
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Related Experiment Video

Updated: Oct 16, 2025

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.4K

Impurity diffusion in magic-size icosahedral clusters.

Diana Nelli1, Fabio Pietrucci2, Riccardo Ferrando3

  • 1Dipartimento di Fisica dell'Università di Genova, via Dodecaneso 33, Genova 16146, Italy.

The Journal of Chemical Physics
|October 16, 2021
PubMed
Summary
This summary is machine-generated.

Atomic diffusion in nanoalloys is crucial for understanding their behavior. This study reveals novel diffusion pathways in metal clusters, driven by impurity movement and internal stress, differing from traditional vacancy-mediated models.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Atomic diffusion governs chemical ordering in nanoalloys, impacting their thermodynamic properties and evolution from non-equilibrium states.
  • Understanding atomic-level diffusion mechanisms is essential for controlling nanoalloy behavior and experimental outcomes.

Purpose of the Study:

  • To investigate atomic diffusion pathways of single-atom impurities (Ag or Au) within magic-size icosahedral clusters (Cu or Co).
  • To elucidate the mechanisms driving diffusion and their relationship to the cluster's structural and thermodynamic properties.

Main Methods:

  • Employed molecular dynamics and metadynamics computational techniques.
  • Simulated the movement of single-atom impurities within pure icosahedral metal clusters.

Main Results:

  • Discovered unexpected diffusion pathways where impurity displacement is coupled with vacancy creation in the cluster's core.
  • Identified a novel diffusion mechanism distinct from previously known vacancy-mediated processes.
  • Correlated the observed diffusion with non-homogeneous compressive stress within the icosahedral structure.

Conclusions:

  • The study reveals a new atomic diffusion mechanism in nanoalloys, challenging existing models.
  • Internal stress within icosahedral clusters plays a significant role in mediating impurity diffusion.
  • Findings provide critical insights into the thermodynamic behavior and evolution of nanoalloys.