Magnetic trends in Mnn nanoclusters effects of uniform relaxations on the magnetic properties
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We have computed minimum energy magnetic structure configurations of Mn nanoclusters ranging from 10 to 55 atoms in size. Spin-polarized electronic properties are calculated by solving an spd tight-binding Hubbard like Hamiltonian in the unrestricted Hartree-Fock approximation by using a bulk-like parametrization. Uniform expansions and contractions are done to follow the dependence of magnetization on interatomic distance. The obtained results allow us to infer that close shell icosahedral structures are competitive with bcc-like ones for N=13, 19, 32, and 42, whereas for other N values the bcc (with and without central atom) are the ones with lowest electronic energy reproducing the general experimental behaviour. © 2004 Elsevier B.V. All rights reserved.
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36.40.Cg; 61.46. w; 75.50.-y; 75.70.Rf; Electronic properties; Magnetic nanostructure Crystal structure; Electronic properties; Hartree approximation; Magnetic structure; Nanoclusters; 36.40.Cg; 75.70.Rf; Hubbard-like Hamiltonian; Icosahedral structure; Inter-atomic distances; Magnetic nanostructures; Structure configuration; Unrestricted Hartree-Fock; Magnetism; manganese; article; chemical structure; energy; magnetism; mathematical analysis; molecular dynamics
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36.40.Cg; 61.46.+w; 75.50.-y; 75.70.Rf; Electronic properties; Magnetic nanostructure Crystal structure; Electronic properties; Hartree approximation; Magnetic structure; Nanoclusters; 36.40.Cg; 75.70.Rf; Hubbard-like Hamiltonian; Icosahedral structure; Inter-atomic distances; Magnetic nanostructures; Structure configuration; Unrestricted Hartree-Fock; Magnetism; manganese; article; chemical structure; energy; magnetism; mathematical analysis; molecular dynamics
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