Double icosahedron‐based motif of Ni_<i>n</i> (<i>n</i> = 20−30)

Abstract

Abstract A genetic algorithm (GA) coupled with a tight‐binding (TB) interatomic potential was used to search for the low‐energy structures of the medium‐sized Ni n ( n = 20−30) clusters. The low‐energy candidate structures from the GA/TB search were further optimized by using the density functional theory calculations with the Perdew, Burke, and Ernzerhof exchange‐correlation energy functional. The obtained lowest‐energy structures of the medium‐sized Ni n ( n = 20−30) clusters are shown to exhibit double icosahedron‐based motif. The properties of the nickel clusters including binding energies, second differences in energy, and especially magnetic properties have also been studied. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012