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Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

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...
Colors and Magnetism03:02

Colors and Magnetism

Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
Valence Bond Theory02:42

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...
Ionic Crystal Structures02:42

Ionic Crystal Structures

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

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...
Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...

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Updated: May 15, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

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Charge localization on the hexa-interstitial cluster in MgO.

J Mulroue1, B P Uberuaga, D M Duffy

  • 1Department of Physics and Astronomy and the London Centre for Nanotechnology, University College London, London, UK.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|January 12, 2013
PubMed
Summary

Charge localization significantly alters hexa-interstitial cluster stability and mobility in magnesium oxide (MgO). The singly charged cluster exhibits the lowest migration barrier, impacting radiation damage and microstructure evolution.

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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Area of Science:

  • Materials Science
  • Computational Physics
  • Solid-State Chemistry

Background:

  • Hexa-interstitial clusters are crucial defects in magnesium oxide (MgO).
  • Understanding defect mobility is key to predicting material behavior under irradiation.
  • Charge localization effects on these clusters are not fully understood.

Purpose of the Study:

  • To investigate the impact of charge localization on MgO hexa-interstitial cluster structure and mobility.
  • To determine how charge state influences cluster stability and migration barriers.
  • To provide insights into radiation damage mechanisms in MgO.

Main Methods:

  • Utilized density functional theory (DFT) calculations.
  • Analyzed structural configurations and energy landscapes.
  • Calculated migration barriers for different charge states.

Main Results:

  • Charge localization alters the relative stability of hexa-interstitial cluster configurations.
  • The doubly charged cluster favors a previously higher-energy configuration.
  • The singly charged cluster demonstrates the lowest migration barrier (0.18 eV).

Conclusions:

  • The high mobility of the singly charged cluster significantly influences microstructure evolution after radiation damage.
  • Material properties are sensitive to doping levels, affecting defect behavior.
  • DFT provides crucial insights into defect dynamics in irradiated MgO.