Role of “magic” numbers in structure formation in small silver nanoclusters

Abstract

The molecular dynamics method with the modified tight-binding (TB-SMA) potential has been used to study thermal stability of the initial fcc phase in perfect silver clusters to 2 nm in diameter. Dimensional boundaries of nanoparticles, at which the internal atomic configuration changes upon heating, have been determined using the molecular dynamics simulation. It has been shown that the temperature factor can cause the transition from the initial fcc phase to other structural modifications, including those with pentagonal symmetry, in small Ag clusters. It has been demonstrated that “magic” numbers play an important role in the formation of the internal structure of silver clusters.