Ab initio calculations of Fe–Ni clusters
Ab initio calculations of Fe–Ni clusters
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DOI：
10.1016/j.commatsci.2009.03.012
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发表时间：
2009-08
影响因子：
3.3
通讯作者：
T. Nakazawa;T. Igarashi;T. Tsuru;Y. Kaji
中科院分区：
文献类型：
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作者：
T. Nakazawa;T. Igarashi;T. Tsuru;Y. Kaji
团簇的Fe，Ni，和Fe-Ni的计算研究使用密度泛函方法。在UB 3LYP/LanL 2DZ水平上，以点群对称性为约束条件，优化了团簇的几何构型.的平衡几何形状和结合能的介绍和讨论，连同自然人口和自然电子配置。此外，Fen-xNix团簇的结合能被发现通常会随着Ni原子对Fe原子的连续取代而降低。对于Fen-xNix团簇，异构体之间的总能量比较表明，Ni原子在混合Fe-Ni团簇中更倾向于成簇.对Fen-xNix团簇的计算表明，团簇导致Ni原子与Fe原子分离。
The clusters of Fe, Ni, and Fe–Ni are investigated computationally using a density functional approach. The geometries of clusters are optimized under the constraint of well-defined point group symmetries at the UB3LYP/LanL2DZ level. The equilibrium geometries and binding energies are presented and discussed, together with natural populations and natural electron configurations. In addition, the binding energies of Fen−xNixclusters are found to generally decrease by successive substitutions of Ni atoms for Fe atoms. For Fen−xNixclusters, the comparisons on total energies between isomers indicate that Ni atoms energetically prefer clustering in the mixed Fe–Ni clusters. The calculations for Fen−xNixclusters show that the clustering leads to a segregation of Ni atoms from Fe atoms.