Size dependence of structural stability and magnetization of nickel clusters from real-space pseudopotentials
Size dependence of structural stability and magnetization of nickel clusters from real-space pseudopotentials
复制标题
真实空间赝势对镍团簇结构稳定性和磁化强度的尺寸依赖性
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
J. Chelikowsky
中科院分区：
文献类型：
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作者：
M. Sakurai;Jaime Souto;J. Chelikowsky
我们研究的结构稳定性和磁化的镍团簇包含多达500个原子进行第一性原理计算的基础上赝势在真实的空间内计算密度泛函理论。在结构弛豫之后，在该尺寸范围内的Ni团簇有利于fcc结构（其是块状晶体结构）或二十面体结构（其预期用于小团簇）。计算的总磁矩每原子的能量稳定的集群同意与实验，其中的时刻非单调地减少向批量值作为集群的大小增加。我们分析了局域磁矩的空间分布，这解释了为什么Ni团簇的磁矩比它们的体值增强。
We examine the structural stability and magnetization for nickel clusters containing up to 500 atoms by performing first-principles calculations based on pseudopotential in real space computed within density-functional theory. After structural relaxation, Ni clusters in this size range favor either an fcc structure, which is a crystal structure in bulk, or an icosahedral structure, which is expected for small clusters. The calculated total magnetic moments per atom of energetically stable clusters agree well with experiment, wherein the moments decrease nonmonotonically toward the bulk value as the cluster size increases. We analyze the spatial distribution of the local magnetic moment, which explains why the magnetic moments of Ni clusters are enhanced compared to their bulk value.