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

Atom distributions in binary atom clusters: a perturbational approach and its validation in a case study.

Florian Weigend1, Claudia Schrodt, Reinhart Ahlrichs

  • 1Forschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640, 76021 Karlsruhe, Germany. florian.weigend@int.fzk.de

The Journal of Chemical Physics
|November 20, 2004
PubMed
Summary

This study introduces an efficient method to predict the stability of mixed atomic clusters by comparing them to simpler, single-element clusters. This approach accurately estimates the relative stabilities of various atom arrangements in binary systems.

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

Regioselective [3 + 2] cycloaddition reactions of the phosphorus and arsenic analogues of the thiocyanate anion.

Chemical science·2026
Same author

All-metal aromaticity of cyclo-Bi<sub>3</sub><sup>3-</sup> in diuranium and dithorium inverse-sandwich-type complexes.

Nature chemistry·2026
Same author

Contrasting single-molecule magnet behaviour in dysprosium and terbium bis(stannolediide) complexes.

Nature chemistry·2026
Same author

Smallest acyclic tricationic molecule containing a Bis(phosphine)-stabilized low-valent triantimony-based Unit.

Nature communications·2026
Same author

Error-consistent basis sets for large-core ECPs for elements La-Lu.

Physical chemistry chemical physics : PCCP·2026
Same author

A Consistent Approach to One Coordinate Pnictide Moieties M≡Pn<sup>-</sup> Using PnH<sub>2</sub> <sup>-</sup> Salts (M = Zr, Ti; Pn = P, As, Sb).

Angewandte Chemie (International ed. in English)·2026

Area of Science:

  • Computational chemistry
  • Materials science
  • Cluster physics

Background:

  • Understanding the stability of heteroatomic clusters is crucial for designing new materials.
  • Predicting the arrangement of different atom types within a cluster can be computationally intensive.

Purpose of the Study:

  • To develop an efficient method for estimating the relative stabilities of heteroatomic clusters.
  • To rationalize the correlation between atom type and position in binary clusters.

Main Methods:

  • Describing heteroatomic clusters A(n)B(N-n) as perturbed homoatomic systems.
  • Utilizing first-order perturbation theory to estimate relative stabilities.
  • Employing density functional methods for computational analysis.

Related Experiment Videos

Main Results:

  • The proposed approach efficiently estimates the relative stabilities of 2(N) possible atom distributions.
  • Good correlation was observed between estimated stabilities and explicit treatments of binary systems.
  • The method successfully rationalizes atom type and position correlations in Ir(n)Pt(13-n) clusters.

Conclusions:

  • Perturbation theory offers an efficient route to predict heteroatomic cluster stability.
  • This method provides valuable insights into the structural preferences of mixed atomic systems.
  • The findings are applicable to various binary cluster systems in materials science.