Structure and magnetic properties of small Fe clusters supported on the Ni(001) surface
Structure and magnetic properties of small Fe clusters supported on the Ni(001) surface
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Ni(001)表面负载的小Fe团簇的结构和磁性能
DOI：
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发表时间：
2005
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通讯作者：
L. J. Gallego
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作者：
E. Martínez;R. Longo;R. Robles;A. Vega;L. J. Gallego
使用修改后的嵌入式原子模型结合自洽紧束缚方法，我们计算了 Ni(001) 表面上支撑的小型 ${mathrm{Fe}}_{n}$ 团簇 $(n=2char21{}9)$ 的结构和磁性。这些结构被预测为二维岛，并且发现每个 $d$ 孔的平均自旋磁矩几乎不随 $n$ 变化。后一个发现与最近根据 X 射线磁圆二色性结果得出的结论形成对比。每个簇中单个铁原子的磁矩随着配位数的减少而增加，非共线紧束缚计算表明所有系统都是铁磁性的。团簇磁性几乎不受$mathrm{Fe} ext{ensuremath{-}}mathrm{Ni}$ 杂化的影响。
Using the modified embedded atom model in conjunction with a self-consistent tight-binding method, we calculated the structures and magnetic properties of small ${mathrm{Fe}}_{n}$ clusters $(n=2char21{}9)$ supported on the Ni(001) surface. The structures are predicted to be two-dimensional islands, and the average spin magnetic moment per $d$ hole is found hardly to vary with $n$. This latter finding contrasts with conclusions recently drawn on the basis of x-ray magnetic circular dichroism results. The magnetic moments of the individual Fe atoms in each cluster tended to increase with decreasing coordination number, and noncollinear tight-binding calculations showed all systems to be ferromagnetic. Cluster magnetism was hardly affected by $mathrm{Fe} ext{ensuremath{-}}mathrm{Ni}$ hybridization.