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Double icosahedron‐based motif of Ni n ( n = 20−30)
Author(s) -
Song Wei,
Lu WenCai,
Zang QingJun,
Wang C. Z.,
Ho K. M.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23161
Subject(s) - motif (music) , crystallography , chemistry , physics , materials science , combinatorics , mathematics , acoustics
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