A density functional theory study of the Au7Hn (n = 1-10) clusters

The geometries, electronic, and magnetic properties of the Au7Hn (n = 1-10) clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. It is found that the Au7 on the whole retains its triangle structure after hydrogen atoms adsorption and adsorbing hydrogen atoms can stabilize the Au7 structure. The Au7H7 cluster is much higher stability than the neighboring clusters. The pronounced even-odd alternation of the magnetic moments is observed in the Au7Hn systems indicating Au7Hn clusters possess tunable magnetic properties by adding even or odd number of H atoms.