Microscopic mechanisms of the growth of metastable silver icosahedra

Abstract

The growth of free silver nanoclusters is investigated by molecular-dynamics simulations up to sizes close to $N=600\mathrm{}$ atoms on realistic time scales, and in a temperature range from $400$ to 650 K. At low and intermediate temperatures, we grow mainly noncrystalline structures, as icosahedra and decahedra. In particular, at $N>\mathrm{}200,$ we obtain that perfectly ordered metastable icosahedra are very likely grown: either by a shell-by-shell mode on a small-size stable icosahedron, or by a complete structural transformation from a decahedron to a metastable icosahedron. The latter mechanism can explain why large silver icosahedra are more abundant than large decahedra in experiments. At high temperatures, crystalline fcc clusters are very frequently grown.