Density-functional study of structural, electronic, and magnetic properties of the Zr nCr ( n = 2–14) clusters

Abstract

Here we have systematically studied the equilibrium geometries, electronic, and magnetic properties of Zr n Cr ( n = 2–14) clusters using the density functional theory (DFT) within the generalized gradient approximation (GGA). Extensive search of the lowest-energy structures has been conducted by considering a number of structural isomers for each cluster size. In the ground-state structures of Zr n Cr clusters, the Cr atom remains on the surface of clusters for n < 8, and then slowly getting trapped beyond n = 8. On the basis of the optimized geometries, various electronic properties are calculated for the most stable isomers of the Zr n Cr clusters, including the binding energy per atom, the second-order difference of binding energies, the vertical ionization potential and the global chemical hardness. It is found that the clusters are more stable than their neighbours at n = 6, 8, 12. We have also discussed the Mulliken charge population and the magnetic properties of the Zr n Cr clusters. We conclude that the internal electron transfer in the Cr atom and the charges transfer between Cr and Zr atoms should be major reasons for the change of the magnetic moment of the Zr n Cr clusters.