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 Al 10– x Be x (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 Al 10– x Be x (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 Al 10– x Be x (x = 0–10) clusters demonstrates that the global minimum of Al 8 Be 2 cluster possesses a special stability. Thus, the electronic structure of the lowest-energy Al 8 Be 2 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 Be Al alloy at the nanoscale, serving as powerful guidelines for future experimental research. Graphical abstract The low-energy isomer identification, structural evolution, stability, and electronic properties of the bimetallic Al 10– x Be x (x = 1–9) clusters have been theoretically investigated, which may provide helpful insight into the composition-dependant electronic properties of Be Al alloy at the nanoscale but also offer novel building blocks for the cluster-assembled nanomaterials. Image 1 Highlights • Numerous isomeric equilibrium structures have been obtained. • Relative stability and electronic properties are systematically studied. • Polarizabilities decrease with increasing number of Be atoms in the nanoalloys. • Evolution of energetic and electronic properties suggests Al 8 Be 2 to be the most stable one. • Electronic structure of Al 8 Be 2 has been discussed in detail. [ABSTRACT FROM AUTHOR]