Abstract
To investigate the interface between the main phases of Cu-Sc alloys, the structures, stability and electronic properties of bimetallic Cun−1Sc and Cun−2Sc2 (n = 2–7) clusters are systematically calculated by the GGA-PW91 functional. The results reveal that the structures of Cun−1Sc and Cun−2Sc2 (n = 2–7) clusters inherited those of pure Cun (n = 2–7) clusters and they maintained higher symmetry. Cu5Sc cluster possesses more stable than its neighbors while Cu2Sc2 cluster is less stable than its neighbors by binding energy. Cu5Sc cluster possesses the highest kinetic stability of Cun−1Sc clusters and CuSc2, Cu3Sc2 and Cu5Sc2 clusters possess higher kinetic stability than their neighbors by HOMO-LUMO gap. NBO analysis reveals that Cu-Sc atoms have less pd orbital hybridization in the Sc doping Cun (n = 2–7) clusters.
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