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Mapping the magic numbers in binary Lennard-Jones clusters.

Jonathan P K Doye1, Lars Meyer

  • 1University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

Physical Review Letters
|August 11, 2005
PubMed
Summary
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Binary Lennard-Jones clusters exhibit enhanced stability with mixed-size atoms, favoring polytetrahedral structures like polyicosahedral clusters and disclination lines. This finding aids in understanding atomic arrangements in stable cluster formations.

Area of Science:

  • Computational chemistry and materials science.
  • Investigating atomic interactions and cluster formation.

Background:

  • Understanding the stability of atomic clusters is crucial for materials science.
  • Binary Lennard-Jones systems provide a simplified model for studying complex atomic interactions.

Purpose of the Study:

  • To identify particularly stable structures in binary Lennard-Jones clusters.
  • To explore the influence of atomic size differences on cluster stability.

Main Methods:

  • Employed a global optimization approach to directly search for the most stable cluster compositions.
  • Analyzed binary Lennard-Jones clusters containing up to 100 atoms across various Lennard-Jones parameters.

Main Results:

  • Discovered particularly stable structures for binary Lennard-Jones clusters.

Related Experiment Videos

  • Demonstrated that differing atomic sizes significantly stabilize polytetrahedral structures.
  • Observed the formation of polyicosahedral clusters and, at larger sizes, structures with disclination lines.

    • Conclusions:

    • Atomic size disparity is a key factor in stabilizing complex cluster architectures.
    • Polytetrahedral arrangements, including icosahedral and disclination line structures, are favored in binary Lennard-Jones systems.
    • The global optimization method effectively identifies stable configurations in atomic clusters.