Structures and electronic and magnetic properties of the 3d transition metal-substituted TMC5N8 clusters

The structures and electronic and spin properties of the 3d TMC5N8 clusters have been calculated using the PBE functional. The results demonstrate that the Zn atom substituting significantly distorts the C6N8 clusters. TM atoms prefer to substitute the C atom which is farthest away from the biasing N atom. The TM substituting dramatically reduces the structural stability of the C6N8 clusters except for ScC5N8, TiC5N8 and VC5N8. As for the ground-state TMC5N8 clusters, the TM substituting improves the kinetic stability of the C6N8 clusters except for Ti, Cr and Cu. TM atoms in the TMC5N8 clusters loss certain amount of electrons. A few 4s orbital electrons of TM atoms transferred to the N atoms in the TMC5N8 clusters. The maximum spin values of the TM atoms occur at Mn and Ni for the TMC5N8 clusters.