摘要
Abstract The structural and energetic properties of bimetallic AgmCun （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.
基金
Supported by the National Natural Science Foundation of China under Grant No. 20873036
the Fund for Doctorates of Henan University of Science and Technology
