Computational Modeling of the Structural Stability of Metal Nanoclusters Based on the Molecular Dynamics Method

The paper examines the results of molecular dynamics modeling of metallic clusters of copper (Cu), silver (Ag) and cobalt (Co). The focus was on how the geometric properties and energetic stability of nanoclusters vary with size. Numerical calculations were performed using the Lammps software suite. This software package is widely used for atomistic modeling tasks and has proven itself in the study of systems with a large number of particles. The interatomic interactions were described using EAM and MEAM potentials, and the simulations were performed in a high-performance computing environment with MPI/OpenMP support. The work was conducted in two sequential stages. In the first stage, the clusters were relaxed at a temperature of 0K to obtain configurations corresponding to the minimum energy state. The systems were then gradually heated to 300K, which made it possible to trace changes in their stability and assess possible structural rearrangements during thermal evolution. The computational results showed that as the number of atoms increases, the overall geometry of the clusters approaches a spherical shape, and the system's energetic stability is enhanced due to the increase in the volume of the inner atoms. We present a systematic MD simulation study of structural evolution and energetic stability in Cu, Ag, and Co nanoclusters comprising 13 to 55 atoms. By identifying magic-number clusters and comparing compositional behavior from 0K to 300K, we reveal distinct size-dependent stability trends across the three metals. These findings offer quantitative insight into nanocluster formation mechanisms relevant to catalysis and nanomaterial engineering.

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