Density functional theory study on the ring-like structure and properties of Al8P8 cluster

The hybrid density functional B3LYP has been used with basis set 6-31G* to study the equilibrium geometry, electronic structure, vibrational properties, polarizability and hyperpolarizability of ring-like structure of Al8P8 cluster. The bond properties of the cluster were analyzed by using natural bond orbital (NBO)method, covalent bonds coexisted with ionic bonds in the cluster, P and Al atoms have different hybridizations in different orbitals. The optimized structure is two-layer ring-like structure. The density of states for Al8P8 cluster shows a semiconductor-like property. The primary IR and Raman vibration located at 530.65 cm(-1) and 366.54 cm(-1) respectively.