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 – 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).