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

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 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...
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
Energy Bands in Solids01:01

Energy Bands in Solids

Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states that no two...
Band Theory02:35

Band Theory

When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

You might also read

Related Articles

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

Sort by
Same author

Unraveling Water-Defect Coupled Degradation via Deuterium Isotope Labeling in Prussian Blue Analogue Cathodes for Long-Life Sodium-Ion Batteries.

Angewandte Chemie (International ed. in English)·2026
Same author

Operando Observation of Inter-Particle Li<sup>+</sup> Transport in Layered Bimetallic Sulfides for High-Rate Lithium-Sulfur Batteries.

Advanced materials (Deerfield Beach, Fla.)·2026
Same author

Enhanced Interfacial Stability and Reaction Kinetics Through Solvation Engineering and Water-Induced Hydrolysis in Zinc Metal Batteries.

Small methods·2026
Same author

Phosphine and Arsine MOFs with Stabilized Diosmium(I) Carbonyl Sawhorse Pillars.

Inorganic chemistry·2025
Same author

Unlocking the Potential of Phosphorus Anodes for Sodium-Ion Batteries via Tailored Reversible Na/Polyphosphide Chemistry.

Angewandte Chemie (International ed. in English)·2025
Same author

Learning from Metal Nanocrystal Heterogeneity: A Need for Information-Rich and High-Throughput Single-Nanocrystal Measurements.

ACS nanoscience Au·2025

Related Experiment Video

Updated: May 31, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Hybrid density functional theory band structure engineering in hematite.

Zachary D Pozun1, Graeme Henkelman

  • 1Department of Chemistry and Biochemistry and the Institute for Computational Engineering and Sciences, University of Texas at Austin, 1 University Station A5300, Austin, Texas 78712-0165, USA.

The Journal of Chemical Physics
|June 21, 2011
PubMed
Summary

Hybrid density functional theory (DFT) accurately models hematite (α-Fe(2)O(3)) properties. Doping hematite with transition and post-transition metals breaks antiferromagnetic symmetry, impacting electronic and optical characteristics for photocatalysis.

More Related Videos

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
12:08

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes

Published on: June 24, 2022

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Related Experiment Videos

Last Updated: May 31, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
12:08

Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes

Published on: June 24, 2022

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Standard density functional theory (DFT) methods inaccurately predict the electronic structure of α-Fe(2)O(3) (hematite), underestimating its band gap and misclassifying it as a Mott-Hubbard insulator.
  • The DFT+U method, while improving accuracy, relies on empirical parameters specific to d-electrons.

Purpose of the Study:

  • To investigate the effects of doping on the structural, magnetic, and electronic properties of hematite using hybrid density functional theory.
  • To identify accurate computational methods for predicting hematite's properties without empirical parameters.
  • To explore the correlation between doping-induced changes and photocatalytic activity.

Main Methods:

  • Hybrid density functional theory (DFT) calculations were employed.
  • A screened hybrid functional with a smooth transition from exact exchange to standard DFT was utilized.
  • Ligand field theory was used to predict local magnetic moments on dopants.
  • Doping energies and optical properties were calculated for various transition and p-block post-transition metal dopants.

Main Results:

  • Hybrid DFT accurately reproduces hematite's experimental band gap and material properties.
  • The screened functional provides accurate results without empirical d-electron parameters.
  • Doping breaks the antiferromagnetic symmetry of pure hematite.
  • Calculated doping energies and optical properties for Pd-doped hematite correlate with observed photocatalytic behavior.

Conclusions:

  • Hybrid DFT is a reliable method for studying doped hematite.
  • Dopant-induced changes in electronic and magnetic properties are significant.
  • The findings provide insights into optimizing hematite for photocatalytic applications.