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Updated: May 7, 2026
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
A strategy to find minimal energy nanocluster structures
José Rogan1, Alejandro Varas, Juan Alejandro Valdivia
1Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile 7800024, and Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Avda., Ecuador 3493, Santiago, Chile, 9170124.
This study introduces an efficient strategy to discover global and local minimum energy structures for nanoclusters. The method successfully identifies numerous new low-energy configurations, aiding future computational chemistry research.
Area of Science:
- Computational physics and chemistry
- Materials science
- Nanotechnology
Background:
- Determining the lowest energy structures of nanoclusters is crucial for understanding their properties.
- Existing methods often struggle to efficiently explore the complex potential energy landscape.
Purpose of the Study:
- To develop an unbiased strategy for identifying global and local minimum energy structures of free-standing nanoclusters.
- To generate a diverse set of low-lying energy configurations for various cluster sizes.
Main Methods:
- Utilizing the fast inertial relaxation engine (FIRE) algorithm as a highly efficient local minimizer.
- Applying the FIRE algorithm extensively to explore the potential energy surface.
- Testing the method on Lennard-Jones (LJ) potentials for established benchmarks.
Main Results:
- Successfully identified a new local minimum for LJ13 clusters.
- Discovered 10 new local minima for LJ14 clusters.
- Found thousands of new local minima for clusters with 15 to 65 atoms (15≤N≤65).
- Provided insights into selecting initial configurations and analyzed method effectiveness based on cluster size.
- Characterized the potential energy surface by examining local minima basins.
Conclusions:
- The presented strategy is a promising tool for generating diverse 2D and 3D nanocluster conformations.
- The identified structures can serve as valuable input for subsequent ab initio refinement methods.
- This approach enhances the ability to explore complex energy landscapes in nanoscience.
