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

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.5K
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...
31.5K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

49.4K
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,...
49.4K
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
Theory of Metallic Conduction01:17

Theory of Metallic Conduction

1.9K
The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
1.9K
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
Bonding in Metals02:32

Bonding in Metals

55.3K
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”. 
55.3K

You might also read

Related Articles

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

Sort by
Same author

Interstellar ice embedded glycine response to H<sup>+</sup>/proton irradiation. A theoretical study.

Physical chemistry chemical physics : PCCP·2026
Same author

Gold Nanocluster-Amino Acid Interactions: Assessment of DFTB with Dispersion Corrections.

ACS omega·2026
Same author

Stability of ice-embedded glycine under space ionizing radiations: a RT-TD-DFT and DFT study.

Life sciences in space research·2026
Same author

Electron-Induced Fragmentation Dynamics of 1-Methylpyrene (C<sub>17</sub>H<sub>12</sub>) Dications and Trications: C<sub>2</sub>H<sub><i>x</i></sub><sup><i>q</i>+</sup> Release Pathways.

The journal of physical chemistry. A·2026
Same author

Rotational Behavior in Piano Stool Ru(II) Complexes with Bulky-Substituted Cyclopentadienyl Ligands.

ACS organic & inorganic Au·2026
Same author

The ARMAGNHAC Database: A Ratio-based Molecular Analyzer and Generator of Numerous Hydrogenated Amorphous Carbons.

The journal of physical chemistry. A·2025

Related Experiment Video

Updated: Mar 13, 2026

Gold Nanoparticle Synthesis
13:42

Gold Nanoparticle Synthesis

Published on: July 10, 2021

16.1K

Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk.

Luiz F L Oliveira, Nathalie Tarrat1, Jérôme Cuny

  • 1CEMES CNRS UPR 8011 , 29 rue Jeanne Marvig, BP 94347, 31055 Toulouse Cedex 4, France.

The Journal of Physical Chemistry. A
|October 14, 2016
PubMed
Summary

Self-consistent-charge density functional based tight-binding (SCC-DFTB) parameters accurately model silver and gold clusters and bulk materials. This method captures key structural and energetic properties, including 2D-3D transitions and cohesive energy convergence.

More Related Videos

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

12.3K
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

8.4K

Related Experiment Videos

Last Updated: Mar 13, 2026

Gold Nanoparticle Synthesis
13:42

Gold Nanoparticle Synthesis

Published on: July 10, 2021

16.1K
Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

12.3K
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

8.4K

Area of Science:

  • Computational Materials Science
  • Condensed Matter Physics
  • Quantum Chemistry

Background:

  • Accurate modeling of noble metal clusters and bulk properties is crucial for understanding their behavior.
  • Self-consistent-charge density functional based tight-binding (SCC-DFTB) offers a computationally efficient approach.
  • Benchmarking SCC-DFTB parameters is essential for reliable predictions.

Purpose of the Study:

  • To evaluate and improve SCC-DFTB parameters for silver (Ag) and gold (Au) clusters and bulk.
  • To assess the accuracy of SCC-DFTB in reproducing structural and energetic properties across various sizes.
  • To develop an analytical extrapolation for cohesive energies of nanoparticles.

Main Methods:

  • Benchmarking SCC-DFTB against Density Functional Theory (DFT) and experimental data.
  • Investigating AgN and AuN clusters (N=2-13, 20, 55, 147, 309, 561).
  • Analyzing structural, energetic, and elastic properties of bulk Ag and Au.

Main Results:

  • SCC-DFTB successfully differentiates between Ag and Au aggregates, including 2D-3D transitions and charge dependence.
  • Good agreement with DFT and experiments for medium-sized clusters' energetic ordering.
  • Consistent convergence of nanoparticle cohesive energies with bulk values was observed.
  • A novel two-parameter analytical extrapolation formula for cohesive energy was proposed.

Conclusions:

  • SCC-DFTB provides a satisfactory and efficient method for studying Ag and Au clusters and bulk materials.
  • The proposed extrapolation formula accurately predicts cohesive energies, considering surface effects.
  • The study validates SCC-DFTB for predicting properties of noble metal systems from small clusters to bulk.