Geometrical and electronic structures of AumAgn (2≤m plus n≤8)

The structural and electronic properties of AumAgn binary clusters (2 <= m+n <= 8) have been investigated by density functional theory with relativistic effective core potentials. The results indicate that Au atoms tend to occupy the surface of AumAgn clusters (n >= 2 and m >= 2). As a result, segregation of small or big bimetallic clusters can be explained according to the atomic mass. The binding energies of the most stable AumAgn clusters increase with increasing m+n. The vertical ionization potentials of the most stable AumAgn clusters show odd-even oscillations with changing m+n. The possible dissociation channels of the clusters considered are also discussed.