材料期刊网

The structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v = 0, +/- 1) have been systematically investigated using density functional theory. The results show that the ground state optimal structures of the cationic and neutral clusters are found to be planar up to n 3 and 9, respectively. However, for the anionic clusters, no three-dimensional lowest-energy structures are obtained according to DFT calculations. The calculated binding energy and dissociation energy as a function of cluster size exhibit odd-even alternations. The natural population analysis indicates that in Au(n)Ag(v) clusters charges transfer from the Ag atom to the Au frames. The trends for the vertical detachment energies, adiabatic electron affinities, adiabatic ionization potentials, and chemical hardness of Au(n)Ag(v) clusters, as the cluster size increases, are studied in detail and compared with the available experimental data.