Structure and stability of Cu-doped Bn (n = 1–12) clusters: DFT calculations

Abstract

The structural and stability properties of Cu-doped boron clusters (BnCu with n = 1–12) are investigated by the SCG (systematic growth algorithm) method in combination with density functional theory (DFT) calculations. The lowest-energy structures of BnCu clusters show similar arrangements with peripheral Cu-doping on preceding pure Bn clusters. Planar and quasi-planar structures are found for n = 3–6 and n = 10–12 while three-dimensional for n = 7–9. The relative stability of the clusters is further analyzed through the average binding energy, the first and second-order energy differences. The results show that B3Cu, B5Cu, B8Cu and B11Cu, are the most stable clusters. The electronic properties such as the ionization potential and electron affinity are calculated and compared with available experimental data. BnCu clusters with even number of boron atoms show higher electron affinities. The bonding character of the clusters is discussed.