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Ab initio calculations of Fe-Ni clusters

Nakazawa, Tetsuya; Igarashi, Takahiro  ; Tsuru, Tomohito   ; Kaji, Yoshiyuki  

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.

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Category:Materials Science, Multidisciplinary

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