Double icosahedron-based motif of Nin (n=20-30)
| Title | Double icosahedron-based motif of Nin (n=20-30) |
| Publication Type | Journal Article |
| Year of Publication | 2012 |
| Authors | Song W, Lu WC, Zang QJ, Wang CZ, Ho KM |
| Journal Title | International Journal of Quantum Chemistry |
| Volume | 112 |
| Pages | 1717-1724 |
| Date Published | 03 |
| Type of Article | Article |
| ISBN Number | 0020-7608 |
| Accession Number | WOS:000299781200018 |
| Keywords | atom clusters, double icosahedron, electronic-structure, ENERGIES, magnetic property, magnetic-moments, metals, nickel clusters |
| 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. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
| URL | <Go to ISI>://WOS:000299781200018 |
| DOI | 10.1002/qua.23161 |
| Alternate Journal | Int. J. Quantum Chem. |
