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 Videos

Size-dependent properties of Zn(m)S(n) clusters: a density-functional tight-binding study.

Sougata Pal1, Biplab Goswami, Pranab Sarkar

  • 1Department of Chemistry, Visva-Bharati University, Santiniketan-731235, India.

The Journal of Chemical Physics
|August 13, 2005
PubMed
Summary

This study explores the structural and electronic properties of zinc sulfide (ZnS) clusters, revealing how size impacts their characteristics. Findings offer insights into tuning ZnS cluster properties for potential applications.

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

Band Gap Renormalization Drives Ultrafast Charge Separation and Slow Recombination in Covalently Functionalized Carbon Nanotubes: Nonadiabatic Molecular Dynamics Simulation.

Journal of the American Chemical Society·2026
Same author

Quantum simulation of carrier dynamics in nanographene-fused carbaporphyrin tweezers@C60 heterojunctions: role of dihedral-angle engineering.

Nanoscale·2026
Same author

Investigating the Role of UiO-68 Supported N-Heterocyclic Carbene-Based Metal-Hydrides for CO Hydrogenation to Methanol.

Chemphyschem : a European journal of chemical physics and physical chemistry·2025
Same author

Unveiling the photocatalytic water splitting over metal-free g-CN/γ-BNyne heterostructures using non-adiabatic molecular dynamics.

Physical chemistry chemical physics : PCCP·2025
Same author

Vacancy Defect-Assisted Enhanced Nitrogen Fixation in Metal-Free 2D Orthorhombic Boron Nitride: Insights from Nonadiabatic Molecular Dynamics Simulations.

The journal of physical chemistry letters·2025
Same author

Computational Investigation of Radical- and Catalyst-Assisted Decomposition of CH<sub>2</sub>NO<sup>•</sup> to HCN.

ChemPlusChem·2025

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Zinc sulfide (ZnS) clusters are nanomaterials with tunable properties.
  • Understanding size-dependent properties is crucial for their application.

Purpose of the Study:

  • Investigate the structural and electronic properties of ligand-free ZnS clusters.
  • Analyze the influence of cluster size (n=4-104) on properties.
  • Examine both stoichiometric and nonstoichiometric clusters.

Main Methods:

  • Theoretical calculations using a parametrized linear combination of atomic orbitals-density-functional theory-local-density approximation-tight-binding method.
  • Structure optimization for zinc-blende and wurtzite derived clusters.
  • Analysis of radial distribution function, Mulliken populations, energy levels, band gap, and stability.

Related Experiment Videos

Main Results:

  • Size-dependent variations in radial distribution, electronic energy levels, and band gap were observed.
  • Stability analysis indicated differences between zinc-blende and wurtzite structures.
  • Properties of nonstoichiometric clusters were also characterized.

Conclusions:

  • Cluster size significantly dictates the structural and electronic properties of ZnS.
  • The choice of crystal structure (zinc-blende vs. wurtzite) influences cluster characteristics.
  • Theoretical insights provide a foundation for designing ZnS nanomaterials.