Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

8.3K
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...
8.3K
Colors and Magnetism03:02

Colors and Magnetism

11.3K
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...
11.3K
Ionic Crystal Structures02:42

Ionic Crystal Structures

13.9K
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...
13.9K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

40.7K
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...
40.7K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

25.7K
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...
25.7K
Structural Isomerism02:34

Structural Isomerism

19.0K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly,...
19.0K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Two-dimensional Sc2N MXenes as efficient solid catalysts for CO2 adsorption and conversion: a density functional theory study.

Philosophical transactions. Series A, Mathematical, physical, and engineering sciences·2026
Same author

A density functional theory study of thermally activated water splitting on the CuWO4 (010) surface.

The Journal of chemical physics·2025
Same author

Thermodynamics of hydrogen adsorption on ruthenium <i>fcc</i> surfaces: a density functional theory study.

Physical chemistry chemical physics : PCCP·2025
Same author

Water Is Cool: Advanced Phonon Dynamics in Ice Ih and Ice XI via Machine Learning Potentials and Quantum Nuclear Vibrations.

Journal of chemical theory and computation·2025
Same author

Dissociation of Hydrogen and Formation of Water at the (010) and (111) Surfaces of Orthorhombic FeNbO<sub>4</sub>.

Chemphyschem : a European journal of chemical physics and physical chemistry·2025
Same author

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study.

Beilstein journal of nanotechnology·2024

Related Experiment Video

Updated: May 10, 2025

Simple Methods for the Preparation of Non-noble Metal Bulk-electrodes for Electrocatalytic Applications
09:18

Simple Methods for the Preparation of Non-noble Metal Bulk-electrodes for Electrocatalytic Applications

Published on: June 21, 2017

11.4K

Vacancy Ordering in Fe-Deficient Iron Sulfide with the NiAs-Type Structure.

David Santos-Carballal1, Nora H de Leeuw1,2

  • 1School of Chemistry, University of Leeds, Leeds LS2 9JT, United Kingdom.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|April 23, 2025
PubMed
Summary

This study reveals that Fe-deficient iron sulfide with a NiAs-like structure exhibits ordered Fe vacancies at equilibrium. The material is predicted to be antiferromagnetic and semimetallic, with properties dependent on temperature.

More Related Videos

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

14.6K
Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope
09:06

Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope

Published on: March 24, 2019

8.0K

Related Experiment Videos

Last Updated: May 10, 2025

Simple Methods for the Preparation of Non-noble Metal Bulk-electrodes for Electrocatalytic Applications
09:18

Simple Methods for the Preparation of Non-noble Metal Bulk-electrodes for Electrocatalytic Applications

Published on: June 21, 2017

11.4K
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

14.6K
Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope
09:06

Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope

Published on: March 24, 2019

8.0K

Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Chemistry

Background:

  • Fe-deficient iron sulfide thin films with NiAs-type structure and stoichiometry near greigite (Fe3S4) have been previously reported.
  • Understanding Fe-vacancy ordering is crucial for predicting the properties of nonstoichiometric iron sulfides.

Purpose of the Study:

  • To investigate Fe-vacancy ordering in nonstoichiometric iron sulfide with a NiAs-like structure.
  • To determine the thermodynamic stability and electronic properties of ordered Fe-deficient iron sulfide.

Main Methods:

  • Density functional theory (DFT) calculations with a Hubbard Hamiltonian and long-range dispersion corrections (DFT+U-D3(BJ)).
  • Canonical statistical mechanics applied to study ordering thermodynamics.
  • Analysis of lattice parameters, magnetic moments, and electronic structure as a function of temperature.

Main Results:

  • The most stable configuration shows an equal concentration of Fe deficiencies in each layer along the c-axis.
  • At equilibrium, Fe-deficient iron sulfide is predicted to be fully ordered.
  • The most stable configuration exhibits antiferromagnetic properties and semimetallic electronic behavior.

Conclusions:

  • Fe-vacancy ordering in nonstoichiometric iron sulfide significantly influences its physical properties.
  • The material is expected to be ordered and antiferromagnetic at equilibrium.
  • Computational methods accurately predict the electronic and magnetic properties of complex iron sulfides.