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Updated: Jun 4, 2026
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Composition-induced structural transitions in mixed Lennard-Jones clusters: global reparametrization and optimization
Johannes M Dieterich1, Bernd Hartke
1Institut für Physikalische Chemie, Christian-Albrechts-Universität, Kiel, Germany.
Journal of Computational Chemistry
|February 2, 2011
Summary
New potentials reveal rare gas cluster structures. While face-centered cubic (fcc) structures can persist in binary mixtures, even a single ternary atom type causes collapse into icosahedral structures.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Global cluster structure optimization methods require robust benchmarks.
- Strongly mixed rare gas clusters present a novel challenge for existing models.
Purpose of the Study:
- To systematically investigate the structural properties of mixed rare gas clusters.
- To develop accurate interatomic potentials for simulating these systems.
- To explore the stability of different cluster structures under varying compositions.
Main Methods:
- Generation of generalized Lennard-Jones pair potentials fitted to ab initio data.
- Utilizing a genetic algorithm-based global structure optimization framework.
- Examination of binary, ternary, and quinary rare gas mixtures.
Main Results:
- The face-centered cubic (fcc) structure for 38 atoms can be stable in specific binary rare gas mixtures.
- Introduction of a single ternary atom type destabilizes the fcc structure.
- A transition to a dominant icosahedral structure is observed with ternary atom introduction.
Conclusions:
- The study provides a foundational understanding of mixed rare gas cluster structures.
- Generalized Lennard-Jones potentials offer a reliable approach for these systems.
- Cluster stability is highly sensitive to composition, with ternary elements promoting icosahedral arrangements.
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