Abstract:
Based on topological principle, density functional theory, under the B3LYP/Lan12dz level, the configurations of cluster V3BP are wholy optimized by selecting. 8 stable configurations with relatively low energy are obtained.The electronic structure and orbital hybridization are systematically studied.The following results are obtained.The formation of P—B bond is caused by s-s hybridization of B-2s and P-3s orbits, while p-d-p hybridization of V-3p, V-3d, B-2p orbits and p-d-p hybridization of V-3p, V-3d and P-3p orbits lead to the formation of V-B and V-P bonds. p-d-p-p hybridization exists in cluster V3BP. The more similar the cluster configuration is, the analogous the distribution of the density of states and the contribution to the region is. The unpaired electrons of V-3d orbits play a major role in determing the magnetic properties of cluster, and unpaired electrons of p orbits have some contributions to the configuration of 1(4), 1(2), 2(2) and 3(2), but less contribution to other configurations. Similarly, the unpaired electrons of s orbits contribute less to the magnetic properties of cluster. In addition, the doping of B and P atoms results in a decrease in the magnetic properties of cluster.
