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 HOMOLUMO 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. (C) 2013 Published by Elsevier B.V.