The geometries, electronic structures and magnetic properties of TM doped Cn(TM = Fe, Co, Ni, n = 9–15) clusters: a density functional theory investigation

Abstract

The geometries, binding energies, electronic structures and magnetic properties of TMCn clusters (TM = Fe, Co, Ni, n = 9–15) have been systematically investigated with the generalized gradient approximation (GGA) based on all-electron density functional theory. Optimization results indicate that TMC9 clusters prefer linear structures with the TM atom at one end, while monocyclic planar structures are predicted to be the most favorable for TMCn (n = 10–15) clusters. The calculated second-order energy differences and fragmentation energies indicate that the magic numbers for stability appear at n = 10, 12, 14 for FeCn, and n = 11 and 14 for CoCn and NiCn, implying that these clusters possess relatively higher stability. Mülliken population analysis shows that charge always transfers from the TM atoms to C atoms. The magnetic moment of TMCn clusters mainly is located mainly on the TM atom. The 3d electrons in the TM atom play a dominant role in the determination of the magnetism of the TM atom.