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

Metallic Solids02:37

Metallic Solids

21.2K
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....
21.2K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.4K
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...
31.4K
Bonding in Metals02:32

Bonding in Metals

55.1K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”. 
55.1K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

49.3K
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,...
49.3K
Valence Bond Theory02:42

Valence Bond Theory

11.5K
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...
11.5K
Formation of Complex Ions03:45

Formation of Complex Ions

26.5K
A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
26.5K

You might also read

Related Articles

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

Sort by
Same author

Spin-dependent nonorthogonal generalized Wannier functions and their integration with PAW and Hubbard corrections in linear-scaling DFT.

The Journal of chemical physics·2026
Same author

Multiscale modelling: an industrial perspective.

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

Wetland Transformation and Waterfowl Decline: Linking Habitat Change to Northern Pintail Losses in Punjab.

Environmental management·2026
Same author

Failure-Mechanism-Driven Inverse Design and Optimization Procedure for Battery Lifetime Extension.

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

Multi-scale modeling and experimental investigation of oxidation behavior in platinum nanoparticles.

Physical chemistry chemical physics : PCCP·2025
Same author

Exploring the interactions of ZDDP additive with hematite surfaces: a DFT+<i>U</i>study.

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

Related Experiment Video

Updated: Mar 10, 2026

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

13.4K

Perspective: Methods for large-scale density functional calculations on metallic systems.

Jolyon Aarons1, Misbah Sarwar2, David Thompsett2

  • 1School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom.

The Journal of Chemical Physics
|December 18, 2016
PubMed
Summary
This summary is machine-generated.

Density Functional Theory (DFT) calculations for large metallic nanostructures are crucial for understanding catalysis and magnetic materials. New methods are emerging to overcome challenges in scaling DFT for metals, offering a path toward accurate simulations.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K
Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
11:04

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

9.9K

Related Experiment Videos

Last Updated: Mar 10, 2026

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

13.4K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K
Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
11:04

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

9.9K

Area of Science:

  • Computational Physics
  • Materials Science
  • Quantum Chemistry

Background:

  • Advanced Density Functional Theory (DFT) calculations are essential for understanding metallic nanostructures in catalysis and magnetic materials.
  • Current linear-scaling DFT methods are mature for insulators but face significant hurdles for metallic systems due to continuous electronic states.
  • The demand for atomic-level insights in energy and bioscience necessitates efficient DFT methods for large metallic systems.

Purpose of the Study:

  • To review and outline theories for large-scale Density Functional Theory (DFT) calculations on metallic systems, particularly nanoparticles.
  • To discuss the challenges and progress in developing linear-scaling DFT methods applicable to metals.
  • To explore future directions and the feasibility of accurate linear-scaling DFT for metals.

Main Methods:

  • Review of early electronic energy minimization approaches for metallic systems.
  • Discussion of methods imposing partial state occupancies without eigenvalue access, including Fermi operator and integral expansions.
  • Analysis of recent developments in the last decade addressing the length-scale problem in metallic DFT calculations.

Main Results:

  • Early methods and Fermi/integral expansions offer ways to handle metallic systems, but with limitations.
  • Significant progress has been made in the last decade to tackle the length-scale challenge in metals.
  • Various methods show promise, but challenges remain in achieving accurate linear-scaling DFT for metals.

Conclusions:

  • Developing accurate linear-scaling DFT methods for metals is a critical ongoing challenge.
  • Recent advancements offer promising avenues for simulating large metallic nanostructures.
  • Continued research is needed to fully overcome the hurdles and achieve efficient, accurate DFT for metallic systems.