Ab initio calculations of Fe-Ni clusters

作者：Nakazawa T^*; Igarashi T; Tsuru T; Kaji Y

来源：Computational Materials Science, 2009, 46(2): 367-375.

DOI：10.1016/j.commatsci.2009.03.012

• Density functional calculations
• Electronic structure and bonding characteristics
• Cluster
• Iron
• Nickel

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 Fe(n-x)Ni(x) clusters are found to generally decrease by successive substitutions of Ni atoms for Fe atoms. For Fe(n-x)Ni(x) clusters, the comparisons on total energies between isomers indicate that Ni atoms energetically prefer clustering in the mixed Fe-Ni clusters. The calculations for Fe(n-x)Ni(x) clusters show that the clustering leads to a segregation of Ni atoms from Fe atoms.

• 出版日期2009-8