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We have carried out a gradient-corrected density functional theory calculation to investigate the structural, electronic, magnetic properties of Yn (n ≤ 20). The clusters exhibit high stability at n = 4, 7, 10, 13, 16, 18, a result of a coexistence of atomic motif and electronic ordering. The measured ionization energies are well reproduced. The average magnetic moment per atom shows a clearly size-dependent variation and is as high as 1.0μB for Y13. The measured moments can be overall understood as the average over different low-lying spin states of a given size. Ferromagnetic ordering is energetically preferred for clusters with n = 2 - 6, 13 - 15 and competes with ferrimagnetic ordering in the range n = 7 - 12. The first appearance of nonmagnetic state at n = 16 and nearly zero magnets for the sizes of n = 18 - 20 might provide an evidence that the approach to the paramagnetic nature of bulk yttrium. |
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Keywords:Magnetic; Cluster; Density functional theory |
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