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On the low magnetic moments on Ni_13 clusters

机译:Ni_13团簇上的低磁矩

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摘要

The ground state geometry, electronic structure, and the various spin states of a Ni_13 cluster have been investigated using a linear combination of atomic orbitals - molecular orbital approach within a density functional scheme. The ground state is found to be a be a slightly distorted icosahedron. The moment is 0.61 mu_B per atom which is nearly same as in bluk Ni. The cluster therefore lacks any moment enhancement due to the surface. The reasons for this low moment are discussed and the theoretical findings are compared with recent experiments.
机译:Ni_13团簇的基态几何结构,电子结构和各种自旋态已在密度泛函方案内使用原子轨道-分子轨道方法的线性组合进行了研究。发现基态是稍扭曲的二十面体。此刻为每个原子0.61μB,与bluk Ni几乎相同。因此,簇由于表面而没有任何力矩增强。讨论了这种低力矩的原因,并将理论发现与最近的实验进行了比较。

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