Structures and electronic properties of the transition metal-adsorbed B-36 clusters

摘要

Metal doping is considered as an effective method to stabilize the structures and optimize the properties of boron clusters. The structures and electronic properties of the TMB36 clusters have been calculated at the Perdew-Burkle-Ernzerhof (PBE) level. The results reveal that the Cu atoms for the CuB36 clusters unexpectedly enter the B-36 clusters. Ti, V, Co, Ni, Zr, Hf, Ta and W can obviously increase the structural stability of pristine B-36 clusters. The Ti, Cr, Fe, Ni and Zn; Y, Ru and Ag; Lu, Ta, Ir and Au-adsorbed B-36 clusters display higher kinetic activity than other B-36 clusters. The d orbital electrons of the TM atoms will significantly affect the distributions of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) states of pristine B-36 clusters. All the TM-B bonds of the TMB36 clusters display covalent characters.