Double icosahedron‐based motif of Nin (n = 20−30) |
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| Authors: | Wei Song Wen‐Cai Lu Qing‐Jun Zang C Z Wang K M Ho |
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| Institution: | 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin 130021, People's Republic of China;2. College of Physics, Laboratory of Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao, Shandong 266071, People's Republic of China;3. Ames Laboratory U.S. DOE and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011 |
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| 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 Nin (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 Nin (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 |
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| Keywords: | nickel clusters double icosahedron magnetic property |
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