title: Geometrical and electronic structures of Au(m)Ag(n) (2 < or = m + n < or = 8).
abstract: The structural and electronic properties of Au(m)Ag(n) binary clusters (2 < or = m + n < or = 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 Au(m)Ag(n) clusters (n > or = 2 and m > or = 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 Au(m)Ag(n) clusters increase with increasing m+n. The vertical ionization potentials of the most stable Au(m)Ag(n) clusters show odd-even oscillations with changing m+n. The possible dissociation channels of the clusters considered are also discussed.
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China.
authors.forename: G F
authors.initials: GF
authors.lastname: Zhao
authors.forename: Z
authors.initials: Z
authors.lastname: Zeng