Structure, stability and magnetic moments of the FenCr (n=1–12)(n=1–12) clusters: All-electron density functional theory investigations

The geometries, electronic structures and magnetic moments of the FenCr (n=1–12n=1–12) clusters have been systematically investigated using all-electron density functional theory. For the lowest-energy structures of FenCr, the single Cr atom sits on the surface for all clusters up to n=10n=10. For n=11n=11 and n=12n=12 the Cr atom falls into the interior site. For FenCr (n=1–8,10–12n=1–8,10–12), the local moment of the Fe atoms is found to align antiferromagnetically with respect to that of the Cr atom, while for Fe9Cr, the local moments of the Fe atoms are ferromagnetic with respect to that of the Cr atom.

► The growth behavior of FenCr(n=1–12)(n=1–12) clusters was studied using all-electron DFT. ► The single Cr atom sits on the surface for all clusters up to n=10n=10. ► For n=11n=11 and n=12n=12, the Cr atom falls into the interior site. ► The Cr atom has little effect on the original spin state for the Fen sub-clusters. ► The Fen sub-clusters and Cr atom are antiferromagnetically coupled except for Fe9Cr.