Theoretical investigation on the low-energy isomer identification, structural evolution, stability, and electronic properties of Al10–xBex (x = 1–9) nanoalloys

Abstract

Numerous isomeric equilibrium structures have been identified for the Al10–xBex (x = 1–9) nanoalloy clusters by using the stochastic search procedure in combination with density functional theory calculations. The relative stability and various electronic properties of the lowest-energy Al10–xBex (x = 0–10) clusters have been systematically studied by using the B3LYP and CCSD(T) methods with the aug-cc-pVDZ basis set. The evolution of the binding energies, the second difference in energy, HOMO–LUMO gaps, vertical detachment energies, vertical ionization potentials, vertical electron affinities, and hardness with the increasing number of Be atoms in the most stable Al10–xBex (x = 0–10) clusters demonstrates that the global minimum of Al8Be2 cluster possesses a special stability. Thus, the electronic structure of the lowest-energy Al8Be2 cluster has been also detected in detail. In addition, it is found that the polarizabilities gradually decrease with increasing number of Be atoms, and the charges always transfer from Al to Be atoms in these nanoalloy clusters. We hope this work could provide helpful insight into the composition-dependent electronic properties of BeAl alloy at the nanoscale, serving as powerful guidelines for future experimental research.