Structural and electronic properties of phosphorus-doped titanium clusters: A DFT study

Abstract

Based on the density-functional theory, geometric, energetic, electronic, and magnetic properties of phosphorus-doped small titanium clusters Ti n P ( n = 1–12) have been investigated. For the ground state structures of Ti 10P, Ti 11P, and Ti 12P clusters, the P atom completely fell into the center of the clusters forming the P-encapsulating Ti cage clusters. Doping of the P atom enhanced the stability of the Ti clusters. The binding energies, second-order energy differences, and fragmentation energies with the size of clusters showed Ti 6P and Ti 12P to be endowed with special stability. The total magnetic moments of Ti n P clusters exhibited odd–even staggering behavior. The quenching of the magnetic moment has not been found in Ti n P clusters. The density of states of clusters was discussed to understand the origin of peculiar magnetic properties.