Chemical Physics Letters, Vol.659, 263-269, 2016
Formation of regular polyicosahedral structure during growth of large Lennard-Jones clusters from their global minimum
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. (C) 2016 Elsevier B.V. All rights reserved.
Keywords:Lennard-Jones nanoparticles;Mackay icosahedra;Cluster growth from vapour;Polyicosahedral internal structure;Kinetic effects;Potential energy of selected-structure atoms