Density-functional calculations of MnC(M = Fe, Co, Ni, Cu, n = 1-6) clusters

The structural, energetic and magnetic properties of MnC(M = Fe, Co, Ni, Cu, n = 1-6) clusters are systematically investigated by density-functional calculations. We found that the ground-state geometrical structures of MnC clusters are different from those of pure Mn+1 clusters. Fe4C, Ni2C and Cu4C possess relatively higher stabilities. Doping of a C atom enhances the binding energy of Mn clusters, and the binding energies of Fen-C, Con-C and Nin-C are stronger than that of Cun-C.