铁、钴和镍团簇的自旋和轨道磁矩及其与块体phase diagrams的连接
Spin and orbital magnetic moments of size-selected iron, cobalt, and nickel clusters and their link to the bulk phase diagrams
摘要：
用x射线磁性圆二色光谱测定了铁、钴和镍阳离子团簇的自旋和轨道磁矩。在$n = 10 - 15$原子的尺寸范围内，由于$3d$的多数自旋带被完全填充，这些团簇显示出强铁磁性，每个空$3d$态的最大自旋磁矩为1~ $μ_B$。唯一的例外是$\mathrm{Fe}_{13}^+$，其中检测到每个未占据的$3d$状态的$0.73 \pm 0.12$ ~ $μ_B$的异常低的平均自旋磁矩;这种效应在$\mathrm{Co}_{13}^+$和$\mathrm{Ni}_{13}^+$中都没有观察到。这种独特的行为可以链接到反铁磁，顺磁，或铁，钴，镍各自的块体相图中的相的存在和可访问性。与实验数据相比，现有的密度泛函理论计算似乎普遍低估了自旋磁矩显着。在所有研究的团簇中，由于晶场的对称性降低，轨道磁矩淬灭到原子值的$5 - 25$ \，\%。磁各向异性能量远低于每原子65 $μ$ eV。
英文摘要：
Spin and orbital magnetic moments of cationic iron, cobalt, and nickel clusters have been determined from x-ray magnetic circular dichroism spectroscopy. In the size regime of $n = 10 - 15$ atoms, these clusters show strong ferromagnetism with maximized spin magnetic moments of 1~$μ_B$ per empty $3d$ state because of completely filled $3d$ majority spin bands. The only exception is $\mathrm{Fe}_{13}^+$ where an unusually low average spin magnetic moment of $0.73 \pm 0.12$~$μ_B$ per unoccupied $3d$ state is detected; an effect, which is neither observed for $\mathrm{Co}_{13}^+$ nor $\mathrm{Ni}_{13}^+$.\@ This distinct behavior can be linked to the existence and accessibility of antiferromagnetic, paramagnetic, or nonmagnetic phases in the respective bulk phase diagrams of iron, cobalt, and nickel. Compared to the experimental data, available density functional theory calculations generally seem to underestimate the spin magnetic moments significantly. In all clusters investigated, the orbital magnetic moment is quenched to $5 - 25$\,\% of the atomic value by the reduced symmetry of the crystal field. The magnetic anisotropy energy is well below 65 $μ$eV per atom.
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