Abstract: For the in-depth study of the bonding and the magnetic properties of V₃B₂ cluster, the hybridization of orbitals and the electronic structures of the optimized structures are studied systematically with the whole parameter optimization of cluster V₃B₂ under the level of DFT B3LYP/Lanl2dz .The analysis of the total density of states and partial density of states show that the formation of the V-B bond is mainly from the p-d-p hybrid from V-3p, V-3d and B-2p in all existing stable configuration of cluster V₃B₂, rather than the p-d hybrid or the s-p-d hybrid as reported. A further study shows that the p-d-s hybrid from B-2p, V-3d and V-4s as well as the s-s hybrid from B-2s and V-4s, also have contribution to the formation of the V-B bond, which is not reported before. Magnetic analysis based on the spin state density shows that the B-doping leads to the decrease of the magnetic properties. The magnetic moment of cluster is basically contributed by the unpaired electrons in the V-3d orbit.

Key words: cluster V₃B₂, bonding, magnetism, density functional theory (DFT)