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Global optimization of ionic Mg(n)F(2n) (n=1-30) clusters.

E Francisco1, A Martín Pendás, M A Blanco

  • 1Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, E-33006 Oviedo, Spain. evelio@carbono.quimica.uniovi.es

The Journal of Chemical Physics
|January 6, 2006
PubMed
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The basin-hopping method identified global minima for Mg(n)F(2n) clusters. Cluster stability and volume increase with size, while symmetry decreases, suggesting magic numbers.

Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical physics

Background:

  • Investigating the structural and energetic properties of magnesium fluoride (Mg(n)F(2n)) clusters is crucial for understanding their behavior in various chemical environments.
  • The accurate determination of global minima (GM) for these clusters is computationally challenging due to the complex potential energy landscape.

Purpose of the Study:

  • To locate the global minima (GM) of Mg(n)F(2n) clusters for n=1-30 using a Born-Mayer potential.
  • To analyze the trends in binding energy, effective volume, and symmetry of the GM isomers as a function of cluster size.
  • To assess the stability of the GM and identify potential magic numbers.

Main Methods:

  • Global optimization using the basin-hopping (BH) method.

Related Experiment Videos

  • Employing a Born-Mayer-type potential to model interatomic interactions.
  • Analysis of binding energy per MgF2 unit, effective volume, and cluster symmetry.
  • Investigating the density of local minima and the size of attraction basins around GM.

    • Main Results:

    • The binding energy per MgF2 unit and effective volume of GM isomers increase almost linearly with cluster size (n).
    • Cluster symmetry generally decreases as the size of Mg(n)F(2n) clusters increases.
    • A growing density of local minima near the GM was observed with increasing n, but GM attraction basins remain relatively large.
    • Potential magic numbers for Mg(n)F(2n) clusters were suggested at n=8, 10, 13, 15, and 20 based on energy second differences.

    Conclusions:

    • The basin-hopping method successfully located global minima for Mg(n)F(2n) clusters, revealing size-dependent trends in their properties.
    • The study highlights the computational challenges in finding GM for larger clusters and the robustness of the identified GM.
    • Further experimental validation, particularly through mass spectrometry, is recommended to confirm the predicted magic numbers for Mg(n)F(2n) clusters.