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 Experiment Video

Updated: Nov 2, 2025

A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions
08:21

A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions

Published on: February 5, 2016

22.3K

Density-functional tight-binding for phosphine-stabilized nanoscale gold clusters.

Van Quan Vuong1, Jenica Marie L Madridejos2, Bálint Aradi3

  • 1Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee Knoxville TN USA.

Chemical Science
|June 7, 2021
PubMed
Summary

Related Concept Videos

You might also read

Related Articles

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

Sort by
Same author

Constructing density functional tight-binding parameters for electronic structure modeling of lead-bromide perovskites, perovskitoids, and related structures.

The Journal of chemical physics·2026
Same author

Density of states of Ru<sub>3</sub> and Pt<sub>3</sub> clusters supported on sputter-deposited TiO<sub>2</sub>.

Nanoscale·2026
Same author

Gradually changing the fraction of clusters and nanoparticles in Au<sub>13</sub>/WO<sub>3</sub>-derived photocatalysts for H<sub>2</sub>O<sub>2</sub> synthesis.

Dalton transactions (Cambridge, England : 2003)·2026
Same author

Growth of an alumina overlayer deposited on a Au<sub>101</sub>/TiO<sub>2</sub> model catalyst <i>via</i> atomic layer deposition.

Nanoscale·2026
Same author

Precise Synthesis of ∼1 nm Iridium Nanoclusters as a Catalyst for Efficient Oxygen Evolution.

Journal of the American Chemical Society·2026
Same author

DSKO: Dancing through DFTB Parametrization.

Journal of chemical theory and computation·2026
This summary is machine-generated.

We developed new parameters for the second-order density-functional tight-binding (DFTB2) method, enhancing simulations of gold clusters and surfaces. This improved DFTB2 approach accurately models phosphine-ligated gold systems, offering insights into their electronic structure and spectra.

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Accurate quantum chemical simulations are crucial for understanding nanoscale materials.
  • Existing methods like DFTB2 require specific parameterizations for novel material systems.
  • Gold clusters ligated with phosphine present unique computational challenges.

Purpose of the Study:

  • To develop and validate a new parameterization for the DFTB2 method.
  • To enable accurate simulations of phosphine-ligated gold clusters, metalloids, and surfaces.
  • To extend the applicability of DFTB2 to complex gold-based nanomaterials.

Main Methods:

  • Parameterization of the second-order density-functional tight-binding (DFTB2) method.
  • Extension of the existing DFTB2 'auorg' parameter set with phosphorus parameters from the 'mio' set.

More Related Videos

Synthesis and Characterization of Amphiphilic Gold Nanoparticles
10:09

Synthesis and Characterization of Amphiphilic Gold Nanoparticles

Published on: July 2, 2019

17.8K
Gold Nanoparticle Synthesis
13:42

Gold Nanoparticle Synthesis

Published on: July 10, 2021

15.2K

Related Experiment Videos

Last Updated: Nov 2, 2025

A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions
08:21

A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions

Published on: February 5, 2016

22.3K
Synthesis and Characterization of Amphiphilic Gold Nanoparticles
10:09

Synthesis and Characterization of Amphiphilic Gold Nanoparticles

Published on: July 2, 2019

17.8K
Gold Nanoparticle Synthesis
13:42

Gold Nanoparticle Synthesis

Published on: July 10, 2021

15.2K
  • Validation against Density Functional Theory (DFT) calculations, experimental X-ray structures, and spectroscopic data.

    • Main Results:

    • A validated DFTB2 parameter set for phosphine-ligated gold systems was successfully developed.
    • The new parameters accurately reproduce DFT geometries, energies, and molecular orbital data for gold clusters (n=2-70).
    • Simulated far-IR spectra for phosphine- and thiolate-ligated gold clusters show good agreement with experimental and DFT spectra.
    • The parameter set demonstrates transferability for chemisorption studies on gold surfaces.
    • Accurate prediction of geometry, electronic structure, and spectra for a complex Au108S24(PPh3)16 metalloid cluster.

    Conclusions:

    • The developed DFTB2 parameterization significantly enhances the simulation capabilities for phosphine-ligated gold nanostructures.
    • This method provides a computationally efficient alternative to DFT for studying complex gold metalloids.
    • The validated parameters open new avenues for exploring the properties and applications of gold-based nanomaterials.