The geometry, electronic and magnetic properties of Zr _n Ni (n = 2-14) clusters: A first-principles jointed particle-swarm-optimization investigation

Abstract

Zirconium-nickel binary alloys and metal glass have superior performance like ultrahigh fracture strength, good toughness. In this paper, the structures of small-sized ZrnNi (n = 2-14) clusters have been searched using the particle swarm algorithm in combination with density-functional theory (DFT). The geometrical configuration tends to form a three-dimensional structure as the number of atoms in the cluster increases. By calculating the average binding energy per atom, second-order difference of energy, and dissociation energy of ZrnNi (n = 2-14) clusters, it is demonstrated that ZrnNi (n = 7, 12) clusters are more stable than their neighbors, and can be used as a candidate structure for magic number clusters. The electron localization function (ELF) calculations reveal those metallic bonds of Zr-Ni and Zr-Zr atoms. The Adaptive natural density partitioning results show that there are 20 three-center and 7 seven-center two-electron orbitals which make the quenching of magnetic moments of Zr12Ni atoms.