Geometrical Effects on the Magnetic Properties of Nanoparticles
Geometrical Effects on the Magnetic Properties of Nanoparticles
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DOI：
10.1021/acs.nanolett.6b00916
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发表时间：
2016-04-01
期刊：
影响因子：
10.8
通讯作者：
Baletto, Francesca
中科院分区：
文献类型：
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作者：
Di Paola, Cono;D'Agosta, Roberto;Baletto, Francesca
对于在原子水平上合理设计纳米粒子来说，阐明形状和性质之间的联系是一项具有挑战性但又至关重要的任务。作为一个典型的例子，我们研究了几何结构如何影响纳米颗粒的磁性，特别是尺寸为1-2 nm的铂团簇。通过第一性原理计算，我们发现总磁化强度强烈地依赖于局域原子排列。这是由于近邻距离的收缩和次近邻距离的延长，导致原子间部分电荷从位于次表层的原子(施主)向顶点(受主)转移。
Elucidating the connection between shape and properties is a challenging but essential task for a rational design of nanoparticles at the atomic level. As a paradigmatic example we investigate how geometry can influence the magnetic properties of nanoparticles, focusing in particular on platinum clusters of 1-2 nm in size. Through first-principle calculations, we have found that the total magnetization depends strongly on the local atomic arrangements. This is due to a contraction of the nearest neighbor distance together with an elongation of the second nearest neighbor distance, resulting in an interatomic partial charge transfer from the atoms lying on the subsurface layer (donors) toward the vertexes (acceptors).