Abstract
Molecular dynamics simulations, via an empirical potential, have been performed in order to investigate geometries, growing patterns, structural stabilities, energetics, and magic sizes of copper clusters, Cun (n = 2-45). Possible optimal stable structures of the clusters have been generated through following rearrangement collision of the system in fusion regime. This process serves as an efficient alternative to the growing path identification and the optimization techniques. It has been found that copper clusters prefer to form three-dimensional compact structures in the determined configurations and the appearances of medium sizes are five fold symmetry on the spherical clusters. Moreover, relevant relations between atomic arrangements in the clusters and the magic sizes have been observed. Cu26 may be accepted as another putative magic size like Cu13.
Highlights
Clusters are quite different from solid-state materials
Optimized possible stable structures of copper clusters up to 45 atoms are presented in Figures 1 and 2
By using Molecular Dynamic (MD) and energy minimization techniques, that copper clusters prefer to form three-dimensional compact structures and the five-fold symmetry appears on the spherical clusters
Summary
Clusters are quite different from solid-state materials. They are aggregates of nanoscale size, with an intermediate state of matter between molecules and bulk. They exhibit a range of unusual physical and chemical properties, such as structural, electronic, and thermodynamic. Metallic clusters have been the subjects of intense research Due to their broad applications toward biology, catalysis, and nanotechnology, research on clusters has shown considerable development in both experimental and theoretical investigations.[1,2,3,4,5,6] Understanding the intricate connection between the atomic and electronic structures can represent an important preliminary step toward the possible use of metal nanoclusters in future nanotechnological applications.[1,2,3,4,5,6] In this respect, the changes of cluster
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