Density functional study of transition-metal-encapsulated Si10C10H20 cage-like clusters

Using the density functional theory with generalized gradient approximation, we have studied the geometries, stabilities, and electronic and magnetic properties of 3d transition-metal (TM)-encapsulated hydrogenated Si10C10H20 cage-like clusters. The hydrogenated empty Si10C10H20 cage is very stable with large highest-occupied–lowest-unoccupied molecular orbital (HOMO–LUMO) gap. Endohedral doping of the empty cage with different 3d TM atoms shows that doping can be used to manipulate the HOMO–LUMO gap of the cage. Most interestingly, the TM-doped Si10C10H20 cage can conserve the high spin moment of the TM atom due to weak interaction between the TM atom and the cage. The electronic properties of TM-doped Si10C10H20 cages are characterized by electron transfer from the host empty Si10C10H20 cage to the guest doping TM atoms. First-principles molecular dynamics simulations have shown that the TM-doped Si10C10H20 cages have good thermal stability.