Formation of structure in Au, Cu and Ni nanoclusters: MD simulations

The molecular dynamics method with the modified tight-binding (TB-SMA) potential has been used to study structure formation in gold nanoparticles 1.6-5.0 nm in diameter. The formation of the internal structure of gold nanoclusters is studied in terms of canonical ensembles. The stability boundaries of various crystalline isomers are analyzed. The obtained dependences are compared with the corresponding data obtained for copper and nickel nanoparticles. The structure formation during solidification is found to be characterized by a clear effect of the particle size on the stability of a crystalline modification. (paper)