The influence of the composition of eight-atom Pt–Ir clusters on the magnetic properties
The influence of the composition of eight-atom Pt–Ir clusters on the magnetic properties
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八原子Pt-Ir团簇的组成对磁性能的影响
DOI：
10.1080/00268976.2015.1046530
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
G. Jiang
中科院分区：
文献类型：
--
作者：
N. Long;Jiguang Du;G. Jiang
采用自旋极化广义梯度近似方法研究了Pt_（8-nIrn）团簇的能量稳定性、电子结构和磁性。立方结构，预计将是有效的积木在富铱集群广泛优化后。由于Ir原子间的相互作用强于Pt原子，所有簇合物的平均结合能与Ir原子呈线性递增趋势。巴德电荷分析显示了微小的电荷是如何从铱转移到铂的。Ir的原子矩大于Pt的原子矩，富Ir团簇的原子矩大于富Pt团簇的原子矩，但Ir 8和Ir 7 Pt例外。一个独特的磁性被发现在Pt 4 Ir 4团簇，其中两个Pt原子显示反铁磁排列和其他原子被发现是铁磁排列。
The energetic stability, electronic structure and magnetic properties of Pt8–nIrn clusters have been investigated by employing the spin-polarised generalised gradient approximation. The cubic structure is expected to be the effective building block in Ir-rich clusters after optimisation extensively. The average binding energy of all the clusters presents the linear increment trend with iridium atoms, due to the stronger interaction between Ir atoms than Pt atoms. Bader charge analysis shows how tiny charge transfers from iridium to platinum. The atomic moments of Ir are larger than that of Pt, and the Ir-rich clusters show greater moments than the Pt-rich cluster, with the exception of Ir8 and Ir7Pt. A unique magnetic property is found in the Pt4Ir4 cluster, where two Pt atoms show antiferromagnetic alignment and the other atoms are found to be aligned ferromagnetically.