Refine your search�ソスF     
Report No.

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.



- Accesses




Category:Materials Science, Multidisciplinary



[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.