Geometrical, electronic, and magnetic properties of Au n V (n = 1–8) clusters: A density functional study

Abstract

The geometrical, electronic, and magnetic properties of small Au n V (n = 1–8) clusters have been investigated using density functional theory at the PW91 level. An extensive structural search indicates that the V atom in low-energy Au n V isomers tends to occupy the most highly coordinated position and the ground-state configuration of Au n V clusters favors a planar structure. The substitution of a V atom for an Au atom in the Au n +1 cluster transforms the structure of the host cluster. Maximum peaks are observed for the ground-state Au n V clusters at n = 2 and 4 for the size dependence of the second-order energy differences, implying that the Au2V and Au4V clusters possess relatively higher stability. The energy gap of the Au3V cluster is the largest of all the clusters. This may be ascribed to its highly symmetrical geometry and closed eight-electron shell. For ground-state clusters with the same spin multiplicity, as the clusters size increases, the vertical ionization potential decreases and the electron affinity increases. Magnetism calculations for the most stable Au n V clusters demonstrate that the V atom enhances the magnetic moment of the host clusters and carries most of the total magnetic moment.