Study of geometric and energetic properties of small silver metal clusters using molecular dynamics method

This study examined the geometric arrangement of tiny neutral silver clusters including up to 60 atoms utilizing the molecular dynamics (MD) approach. The potential Embedded-atom method (EAM) was used to calculate the interatomic interaction processes. A computer model of Ag_n (n = 3-60) clusters was created. The geometric arrangements of the clusters were examined, and the structural parameters (Ag-Ag bond length) were established. The results about the correlation between the average binding energy of clusters and the atom count within the cluster at a temperature of T = 0 K are presented. The LAMMPS software package was used to calculate the geometric parameters of the clusters. Based on the results obtained, the JMOL program was used to visualize the geometric structures of the clusters. Molecular dynamics simulations were initially performed in NVE ensembles using a Berendsen barostat and thermostat. Molecular dynamics simulations were performed utilizing a time step of 0.0001 picoseconds. Simulations were performed at ambient temperature for a duration of 1000 picoseconds.

Перевод пока недоступен