The structures, binding energies and magnetic moments of Cr–C clusters

The geometries, binding energies and magnetic moments of CrMCN (M=1,2,N=1–8M=1,2,N=1–8) clusters have been calculated using all-electron density functional theory. The CrCN (N=1,3,5–7N=1,3,5–7) clusters prefer linear structures with the Cr atom at one end, while those with N=2,4,8N=2,4,8 prefer cyclic planar structures. The lowest-energy structures of Cr2CN (N=1–8N=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).