Yin Weiping

Density Functional Study of Cationic and Anionic AgmCun (m + n ≤ 5) Clusters

The structural and energetic properties of bimetallic AgmCun clusters (m + n ≤ 5) in the cationic and anionic charged states have been investigated by density functional theory with relativistic effective core potentails. The stable cationic pentamers have three-dimensional structures in contrast to anionic clusters assume planar structures. For the given cluster size the electron affinities decrease as the Cu content increases, while no clear trend can be found in adiabatic ionization potentials. The binding energy per atom also increases with the increasing Cu content and follows the order anion < cation. The most probable dissociation channels of the clusters considered are also discussed.