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

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

46.9K
VSEPR Theory for Determination of Electron Pair Geometries
46.9K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

49.5K
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,...
49.5K
Determination of Crystal Structures01:29

Determination of Crystal Structures

58
In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
58
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

28.7K
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.
28.7K
Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

4.3K
Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
4.3K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.6K
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...
31.6K

You might also read

Related Articles

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

Sort by
Same author

A model for drug transport across two membranes of Gram-negative bacteria by an MFS tripartite assembly.

Nature communications·2026
Same author

The effect of impurities and radiation damage on the glass network-caesium loaded iron phosphate molecular dynamics case study.

Journal of physics. Condensed matter : an Institute of Physics journal·2025
Same author

Engineering metal-carbide hydrogen traps in steels.

Nature communications·2024
Same author

Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials.

Physical chemistry chemical physics : PCCP·2022
Same author

Molecular dynamic simulation on temperature evolution of SiC under directional microwave radiation.

Journal of physics. Condensed matter : an Institute of Physics journal·2022
Same author

Evidence of hydrogen trapping at second phase particles in zirconium alloys.

Scientific reports·2021

Related Experiment Video

Updated: Mar 23, 2026

X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050
11:27

X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050

Published on: May 13, 2020

4.4K

Resolving the structure of TiBe12.

Matthew L Jackson1, Patrick A Burr2, Robin W Grimes1

  • 1Centre for Nuclear Engineering, Department of Materials, Imperial College, London SW7 2AZ, England.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|April 7, 2016
PubMed
Summary

Density functional theory simulations reveal the tetragonal phase of titanium dodecaboride (TiBe12) is more stable than the hexagonal phase. This study predicts its elastic constants and thermal properties.

Keywords:
beryllidedensity functional theorylattice dynamicsquasi-harmonicthermal expansion

More Related Videos

High-resolution Single Particle Analysis from Electron Cryo-microscopy Images Using SPHIRE
13:28

High-resolution Single Particle Analysis from Electron Cryo-microscopy Images Using SPHIRE

Published on: May 16, 2017

51.0K
Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

2.8K

Related Experiment Videos

Last Updated: Mar 23, 2026

X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050
11:27

X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050

Published on: May 13, 2020

4.4K
High-resolution Single Particle Analysis from Electron Cryo-microscopy Images Using SPHIRE
13:28

High-resolution Single Particle Analysis from Electron Cryo-microscopy Images Using SPHIRE

Published on: May 16, 2017

51.0K
Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

2.8K

Area of Science:

  • Solid-state physics
  • Materials science
  • Computational materials science

Background:

  • The crystal structure of titanium dodecaboride (TiBe12) has been a subject of debate, with conflicting reports of hexagonal and tetragonal phases.
  • Understanding the stable phase and properties of TiBe12 is crucial for its potential applications.

Purpose of the Study:

  • To resolve the structural controversy of TiBe12 using advanced computational methods.
  • To determine the thermodynamically stable phase of TiBe12.
  • To predict key material properties of the stable phase, including elastic and thermal characteristics.

Main Methods:

  • Lattice dynamics simulations were performed using density functional theory (DFT).
  • Phonon dispersion calculations were used to assess the stability of different crystal structures.
  • Calculations of ground state elastic constants, bulk modulus, and thermal expansion were conducted for the stable phase.

Main Results:

  • The tetragonal phase (space group I4/mmm) was found to be more stable than the hexagonal phase across all temperatures.
  • The hexagonal phase exhibited an imaginary phonon mode, indicating its instability and tendency to transform into the tetragonal structure.
  • Predicted ground state elastic constants and the temperature dependence of the bulk modulus and thermal expansion for the tetragonal phase are reported.

Conclusions:

  • The tetragonal phase (I4/mmm) is the stable structure for TiBe12.
  • The hexagonal phase is dynamically unstable.
  • This study provides essential data on the mechanical and thermal properties of the stable tetragonal TiBe12 phase.