Formation of regular polyicosahedral structure during growth of large Lennard-Jones clusters from their global minimum

Highlights: • Global-minimum LJ clusters (N = 561–923) were grown up to 3300 atoms. • Growth always leads to the formation of regular polyicosahedral structure. • New structure is formed due to kinetic effects during attachments of new atoms. • Atoms forming decagonal units are energetically preferred near cluster surface. Simulated growth of four global-minimum Lennard-Jones clusters of sizes N = 561, 823, 850 and 923, representing multishell icosahedra and decahedron, always leads to formation of regular polyicosahedral clusters. Observation of cluster structure evolution revealed that new atoms form anti-Mackay islands spreading over the cluster surface by making strong island-island junctions at cluster edges. Analysis of potential energies of atoms composing different local structures shows that energy-driven preference for decahedral arrangement of several atoms initiating the junction of pentagonal symmetry on the cluster surface is responsible for kinetic effect in the cluster growth.