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.Highlights► 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.

The geometries, electronic structures and magnetic moments of the FenCr (n=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=10. For n=11 and n=12 the Cr atom falls into the interior site. For FenCr (n=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.Highlights► The growth behavior of FenCr(n=1–12) clusters was studied using all-electron DFT. ► The single Cr atom sits on the surface for all clusters up to n=10. ► For n=11 and n=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.

The geometries, binding energies and magnetic moments of CrMCN (M=1,2,N=1–8) clusters have been calculated using all-electron density functional theory. The CrCN (N=1,3,5–7) clusters prefer linear structures with the Cr atom at one end, while those with N=2,4,8 prefer cyclic planar structures. The lowest-energy structures of Cr2CN (N=1–8) are linear geometries with the two Cr atoms at the two ends. For all the clusters, Mulliken population analysis shows charge transfer from the Cr atom(s) to the C atoms with the magnetic moment lying mostly on the Cr atom(s).